ChemSpider 2D Image | 1-(3-Methyl-butyl)-1H-benzoimidazole-2-thiol | C12H16N2S

1-(3-Methyl-butyl)-1H-benzoimidazole-2-thiol

  • Molecular FormulaC12H16N2S
  • Average mass220.334 Da
  • Monoisotopic mass220.103424 Da
  • ChemSpider ID826334

More details:

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

1-(3-Methylbutyl)-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
1-(3-Methylbutyl)-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
1-(3-Méthylbutyl)-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
1-(3-Methyl-butyl)-1H-benzoimidazole-2-thiol
1H-Benzimidazole-2-thiol, 1-(3-methylbutyl)-
2H-Benzimidazole-2-thione, 1,3-dihydro-1-(3-methylbutyl)- [ACD/Index Name]
1-(3-methylbutyl)-1{H}-benzimidazole-2-thiol
1-(3-methylbutyl)-1H-1,3-benzodiazole-2-thiol
1-(3-Methylbutyl)-1H-benzimidazole-2-thiol
1-(3-methylbutyl)benzimidazole-2-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00553148 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 323.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.2±23.2 °C
Index of Refraction: 1.626
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.57
ACD/KOC (pH 5.5): 916.98
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.56
ACD/KOC (pH 7.4): 916.85
Polar Surface Area: 47 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 189.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-006  (Modified Grain method)
    Subcooled liquid VP: 4.04E-005 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):  16.4
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.727E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8528
   Biowin2 (Non-Linear Model)     :   0.9290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.1583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3865
 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):  0.00539 Pa (4.04E-005 mm Hg)
  Log Koa (Koawin est  ): 7.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  3.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0197 
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.000268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.8178 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  275.8
      Log Koc:  2.441 

 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 = 2.294 (BCF = 196.6)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.04  hours   (2.668 days)
    Half-Life from Model Lake :        823  hours   (34.29 days)

 Removal In Wastewater Treatment:
    Total removal:              25.80  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.95  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0569          1.19         1000       
   Water     16.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  3               8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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