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

Click to predict properties on the Chemicalize site

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