Serotonin C10H12N2O structure

Serotonin C10H12N2O structure

C10H12N2O structure
Molecular FormulaC10H12N2O
Average mass176.215 Da
Density1.3±0.1 g/cm3
Boiling Point416.1±30.0 °C at 760 mmHg
Flash Point205.4±24.6 °C
Molar Refractivity53.5±0.3 cm3
Polarizability21.2±0.5 10-24cm3
Surface Tension67.0±3.0 dyne/cm
Molar Volume136.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      167.5 °C Jean-Claude Bradley Open Melting Point Dataset 21558
      153 °C Biosynth H-8000
      167.5 °C FooDB FDB012158
    • Experimental LogP:

      0.21 Vitas-M STK503758
  • Miscellaneous
    • Safety:

      Danger Biosynth H-8000
      GHS06 Biosynth H-8000
      H301; H311; H331 Biosynth H-8000
      P261; P280; P301+P310; P302+P352; P304+P340 Biosynth H-8000
  • Gas Chromatography
    • Retention Index (Kovats):

      1827 (estimated with error: 89) NIST Spectra mainlib_7129, replib_239636, replib_379314

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 416.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 205.4±24.6 °C
Index of Refraction: 1.711
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 136.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.79
Log Kow (Exper. database match) = 0.21
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 358.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.38E-007 (Modified Grain method)
MP (exp database): 167.5 deg C
Subcooled liquid VP: 2.18E-005 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: 0.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2e+004 mg/L (27 deg C)
Exper. Ref: HORN,AS (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1691e+005 mg/L
Wat Sol (Exper. database match) = 20000.00
Exper. Ref: HORN,AS (1981)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.39E-014 atm-m3/mole
Group Method: 8.29E-015 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.711E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.21 (exp database)
Log Kaw used: -12.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.455
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9880
Biowin2 (Non-Linear Model) : 0.9570
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8157 (weeks )
Biowin4 (Primary Survey Model) : 3.6079 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3120
Biowin6 (MITI Non-Linear Model): 0.1719
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6166
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00291 Pa (2.18E-005 mm Hg)
Log Koa (Koawin est ): 12.455
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00103 
Octanol/air (Koa) model: 0.7 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0359 
Mackay model : 0.0763 
Octanol/air (Koa) model: 0.982 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 232.9728 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.551 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7142
Log Koc: 3.854 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.21 (expkow database)
Volatilization from Water:
Henry LC: 8.29E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.375E+010 hours (3.906E+009 days)
Half-Life from Model Lake : 1.023E+012 hours (4.262E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.15e-007 1.1 1000 
Water 38.2 360 1000 
Soil 61.8 720 1000 
Sediment 0.0709 3.24e+003 0 
Persistence Time: 585 hr

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Leave a Reply

Your email address will not be published. Required fields are marked *