sulfalene C11H12N4O3S structure

C11H12N4O3S structure
Molecular Formula C11H12N4O3S
Average mass 280.303 Da
Density 1.5±0.1 g/cm3
Boiling Point 488.6±55.0 °C at 760 mmHg
Flash Point 249.3±31.5 °C
Molar Refractivity 69.5±0.4 cm3
Polarizability 27.6±0.5 10-24cm3
Surface Tension 75.1±3.0 dyne/cm
Molar Volume 191.3±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 488.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.3±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 63.28
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.65
Polar Surface Area: 116 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 191.3±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) = 0.64
 Log Kow (Exper. database match) = 0.70
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 451.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 190.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.21E-008 (Modified Grain method)
 MP (exp database): 176 deg C
 Subcooled liquid VP: 4.47E-007 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): 4029
 log Kow used: 0.70 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7544.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.41E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.70 (exp database)
 Log Kaw used: -12.006 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.706
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5123
 Biowin2 (Non-Linear Model) : 0.3474
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3867 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4121 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0345
 Biowin6 (MITI Non-Linear Model): 0.0088
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0841
 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): 5.96E-005 Pa (4.47E-007 mm Hg)
 Log Koa (Koawin est ): 12.706
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0503 
 Octanol/air (Koa) model: 1.25 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.645 
 Mackay model : 0.801 
 Octanol/air (Koa) model: 0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.1966 E-12 cm3/molecule-sec
 Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.552 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 137.3
 Log Koc: 2.138 

 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: 0.70 (expkow database)

 Volatilization from Water:
 Henry LC: 2.41E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.067E+010 hours (1.695E+009 days)
 Half-Life from Model Lake : 4.437E+011 hours (1.849E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 8.85e-007 9.1 1000 
 Water 43.3 900 1000 
 Soil 56.6 1.8e+003 1000 
 Sediment 0.0872 8.1e+003 0 
 Persistence Time: 1.02e+003 hr




 

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