ChemSpider 2D Image | 1-(1H-Benzimidazol-2-yl)-3-(methylsulfanyl)-1-propanamine | C11H15N3S

1-(1H-Benzimidazol-2-yl)-3-(methylsulfanyl)-1-propanamine

  • Molecular FormulaC11H15N3S
  • Average mass221.322 Da
  • Monoisotopic mass221.098663 Da
  • ChemSpider ID2052427

More details:

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

1-(1H-Benzimidazol-2-yl)-3-(methylsulfanyl)-1-propanamin [German] [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)-3-(methylsulfanyl)-1-propanamine [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)-3-(méthylsulfanyl)-1-propanamine [French] [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)-3-(methylthio)-1-propylamine
1-(1H-benzimidazol-2-yl)-3-(methylthio)propan-1-amine
1-(1H-Benzo[d]imidazol-2-yl)-3-(methylthio)propan-1-amine
1H-Benzimidazole-2-methanamine, α-[2-(methylthio)ethyl]- [ACD/Index Name]
59592-33-5 [RN]
T56 BM DNJ CYZ2S1 [WLN]
α-[2-(Methylthio)ethyl]-1H-benzimidazole-2-methanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 451.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.7±27.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 67.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.35
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 9.83
    ACD/KOC (pH 7.4): 157.54
    Polar Surface Area: 80 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 179.3±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  5.326e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4230.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -10.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.7263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6371
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 11.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.0684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7351 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2633
      Log Koc:  3.421 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+009  hours   (4.635E+007 days)
    Half-Life from Model Lake : 1.214E+010  hours   (5.056E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.04e-005       1.81         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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