2-AMINO-5-N-PROPYLSULFONYLBENZIMIDAZOLE C10H13N3O2S structure

C10H13N3O2S structure
Molecular Formula C10H13N3O2S
Average mass 239.294 Da
Density 1.4±0.1 g/cm3
Boiling Point 549.3±56.0 °C at 760 mmHg
Flash Point 286.0±31.8 °C
Molar Refractivity 62.4±0.4 cm3
Polarizability 24.7±0.5 10-24cm3
Surface Tension 67.4±3.0 dyne/cm
Molar Volume 172.2±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 549.3±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±31.8 °C
Index of Refraction: 1.644
Molar Refractivity: 62.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.14
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 40.78
Polar Surface Area: 97 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 172.2±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) = 0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 493.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 209.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.49E-010 (Modified Grain method)
 Subcooled liquid VP: 4.07E-008 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): 1.165e+004
 log Kow used: 0.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 66662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.29E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.213E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.43 (KowWin est)
 Log Kaw used: -11.665 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.095
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3999
 Biowin2 (Non-Linear Model) : 0.0914
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3941 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0336
 Biowin6 (MITI Non-Linear Model): 0.0125
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2444
 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): 5.43E-006 Pa (4.07E-008 mm Hg)
 Log Koa (Koawin est ): 12.095
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.553 
 Octanol/air (Koa) model: 0.305 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.952 
 Mackay model : 0.978 
 Octanol/air (Koa) model: 0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 83.4754 E-12 cm3/molecule-sec
 Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.538 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 463.1
 Log Koc: 2.666 

 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: 0.43 (estimated)

 Volatilization from Water:
 Henry LC: 5.29E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.712E+010 hours (7.134E+008 days)
 Half-Life from Model Lake : 1.868E+011 hours (7.782E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 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 2.25e-005 3.07 1000 
 Water 44.7 900 1000 
 Soil 55.2 1.8e+003 1000 
 Sediment 0.088 8.1e+003 0 
 Persistence Time: 996 hr




 

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