ChemSpider 2D Image | 2-(Hexylsulfanyl)-1H-benzimidazole | C13H18N2S

2-(Hexylsulfanyl)-1H-benzimidazole

  • Molecular FormulaC13H18N2S
  • Average mass234.360 Da
  • Monoisotopic mass234.119064 Da
  • ChemSpider ID1831560

More details:

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

1H-Benzimidazole, 2-(hexylthio)- [ACD/Index Name]
2-(Hexylsulfanyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Hexylsulfanyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(Hexylsulfanyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-1,3-Benzimidazole, 2-(hexylthio)-
2-(hexylthio)-1H-benzo[d]imidazole
2-HEXYLSULFANYL-1H-BENZIMIDAZOLE
2-Hexylsulfanyl-1H-benzoimidazole
2-hexylthiobenzimidazole

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 395.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.2±23.2 °C
Index of Refraction: 1.603
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 1945.43
ACD/KOC (pH 5.5): 7171.82
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2681.49
ACD/KOC (pH 7.4): 9885.29
Polar Surface Area: 54 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 209.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  2.152
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.359E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -5.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7444
   Biowin2 (Non-Linear Model)     :   0.8212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2953
   Biowin6 (MITI Non-Linear Model):   0.1690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1870
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 10.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5160 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7212
      Log Koc:  3.858 

 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 = 3.021 (BCF = 1049)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.033E+004  hours   (846.9 days)
    Half-Life from Model Lake : 2.219E+005  hours   (9244 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0937          1.2          1000       
   Water     19.2            360          1000       
   Soil      65.5            720          1000       
   Sediment  15.2            3.24e+003    0          
     Persistence Time: 562 hr

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