Tozadenant C19H26N4O4S structure

C19H26N4O4S structure
Molecular Formula C19H26N4O4S
Average mass 406.499 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 109.4±0.3 cm3
Polarizability 43.4±0.5 10-24cm3
Surface Tension 67.5±3.0 dyne/cm
Molar Volume 295.6±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 115 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 295.6±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) = 2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 584.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 251.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.58E-015 (Modified Grain method)
 Subcooled liquid VP: 4.65E-013 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): 22.24
 log Kow used: 2.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2778 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics
 Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-023 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.800E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.46 (KowWin est)
 Log Kaw used: -21.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 23.512
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0506
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7671 (months )
 Biowin4 (Primary Survey Model) : 2.8872 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1426
 Biowin6 (MITI Non-Linear Model): 0.0019
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9623
 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): 6.2E-011 Pa (4.65E-013 mm Hg)
 Log Koa (Koawin est ): 23.512
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.84E+004 
 Octanol/air (Koa) model: 7.98E+010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 295.4568 E-12 cm3/molecule-sec
 Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.065 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 865.9
 Log Koc: 2.937 

 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 = 1.192 (BCF = 15.57)
 log Kow used: 2.46 (estimated)

 Volatilization from Water:
 Henry LC: 2.17E-023 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.44E+019 hours (2.267E+018 days)
 Half-Life from Model Lake : 5.934E+020 hours (2.473E+019 days)

 Removal In Wastewater Treatment:
 Total removal: 2.99 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.89 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 4.12e-010 0.869 1000 
 Water 15.2 1.44e+003 1000 
 Soil 84.7 2.88e+003 1000 
 Sediment 0.121 1.3e+004 0 
 Persistence Time: 2.33e+003 hr




 

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