Saripidem C19H20ClN3O structure

Saripidem C19H20ClN3O structure

C19H20ClN3O structure
Molecular FormulaC19H20ClN3O
Average mass341.835 Da
Density1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity98.5±0.5 cm3
Polarizability39.1±0.5 10-24cm3
Surface Tension43.9±7.0 dyne/cm
Molar Volume284.0±7.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 98.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 331.44
ACD/KOC (pH 5.5): 1528.34
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1185.68
ACD/KOC (pH 7.4): 5467.44
Polar Surface Area: 38 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 284.0±7.0 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) = 4.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 529.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38E-011 (Modified Grain method)
Subcooled liquid VP: 4.89E-009 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): 1.258
log Kow used: 4.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.80013 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.83E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.208E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (KowWin est)
Log Kaw used: -13.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6125
Biowin2 (Non-Linear Model) : 0.2369
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1829 (months )
Biowin4 (Primary Survey Model) : 3.3946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0623
Biowin6 (MITI Non-Linear Model): 0.0071
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0120
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): 6.52E-007 Pa (4.89E-009 mm Hg)
Log Koa (Koawin est ): 17.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.6 
Octanol/air (Koa) model: 7.87E+004 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994 
Mackay model : 0.997 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.2729 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.579 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.82E+004
Log Koc: 4.765 
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 = 2.674 (BCF = 471.5)
log Kow used: 4.38 (estimated)
Volatilization from Water:
Henry LC: 1.83E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.915E+011 hours (2.465E+010 days)
Half-Life from Model Lake : 6.453E+012 hours (2.689E+011 days)
Removal In Wastewater Treatment:
Total removal: 49.60 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 49.12 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 2.24e-006 3.16 1000 
Water 7.92 1.44e+003 1000 
Soil 86.2 2.88e+003 1000 
Sediment 5.91 1.3e+004 0 
Persistence Time: 3.04e+003 hr

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