N4-Acetylsulfanylamide C8H10N2O3S structure

C8H10N2O3S structure
Molecular Formula C8H10N2O3S
Average mass 214.242 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 52.2±0.4 cm3
Polarizability 20.7±0.5 10-24cm3
Surface Tension 61.9±3.0 dyne/cm
Molar Volume 151.5±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: 1.606
Molar Refractivity: 52.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.86
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.81
Polar Surface Area: 98 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 151.5±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) = 0.18
Log Kow (Exper. database match) = -0.04
Exper. Ref: Carotti,A et al. (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 418.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.4E-008 (Modified Grain method)
MP (exp database): 219.5 deg C
Subcooled liquid VP: 2.87E-006 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): 1956
log Kow used: -0.04 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5300 mg/L (37 deg C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42956 mg/L
Wat Sol (Exper. database match) = 5300.00
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.84E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.459E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.04 (exp database)
Log Kaw used: -10.704 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.664
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8557
Biowin2 (Non-Linear Model) : 0.9345
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6715 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7441 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2347
Biowin6 (MITI Non-Linear Model): 0.0934
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1931
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): 0.000383 Pa (2.87E-006 mm Hg)
Log Koa (Koawin est ): 10.664
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00784 
Octanol/air (Koa) model: 0.0113 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.221 
Mackay model : 0.385 
Octanol/air (Koa) model: 0.475 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.7566 E-12 cm3/molecule-sec
Half-Life = 3.880 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 46.562 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 34.24
Log Koc: 1.534 
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: -0.04 (expkow database)
Volatilization from Water:
Henry LC: 4.84E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.771E+009 hours (7.377E+007 days)
Half-Life from Model Lake : 1.932E+010 hours (8.048E+008 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 1.51e-005 93.1 1000 
Water 45.8 900 1000 
Soil 54.1 1.8e+003 1000 
Sediment 0.0888 8.1e+003 0 
Persistence Time: 981 hr

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