ChemSpider 2D Image | 6-(Phenylsulfanyl)-1H-benzimidazol-2-amine | C13H11N3S

6-(Phenylsulfanyl)-1H-benzimidazol-2-amine

  • Molecular FormulaC13H11N3S
  • Average mass241.311 Da
  • Monoisotopic mass241.067368 Da
  • ChemSpider ID142854

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Benzimidazol-2-amine, 6-(phenylthio)- [ACD/Index Name]
6-(Phenylsulfanyl)-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
6-(Phenylsulfanyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
6-(Phénylsulfanyl)-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-2-amine, 5-(phenylthio)-
5-(phenylsulfanyl)-1H-1,3-benzodiazol-2-amine
53065-28-4 [RN]
572-03-2 [RN]
59530-20-0 [RN]
6-phenylsulfanyl-1H-benzimidazol-2-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 505.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.7±27.9 °C
Index of Refraction: 1.770
Molar Refractivity: 72.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 6.25
ACD/KOC (pH 5.5): 55.88
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 95.85
ACD/KOC (pH 7.4): 857.51
Polar Surface Area: 80 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 174.2±5.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-010  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  51.36
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.01 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 :   7.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.881E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -10.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5270
   Biowin2 (Non-Linear Model)     :   0.3715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0977
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0130
 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):  5.29E-006 Pa (3.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.567 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5707 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.194E+004
      Log Koc:  4.077 

 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 = 1.745 (BCF = 55.53)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+009  hours   (5.019E+007 days)
    Half-Life from Model Lake : 1.314E+010  hours   (5.476E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000179        1.21         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.412           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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