ChemSpider 2D Image | 1,3-Dimethyl-1,3-dihydro-2H-benzimidazole-2-thione | C9H10N2S

1,3-Dimethyl-1,3-dihydro-2H-benzimidazole-2-thione

  • Molecular FormulaC9H10N2S
  • Average mass178.254 Da
  • Monoisotopic mass178.056473 Da
  • ChemSpider ID109806

More details:

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

1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
1,3-Dimethyl-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
1,3-Diméthyl-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
2H-Benzimidazole-2-thione, 1,3-dihydro-1,3-dimethyl- [ACD/Index Name]
1,3-Dime-bit
1,3-DImethyl-1,3-dihydro-2H-benzo[d]imidazole-2-thione
1,3-Dimethyl-1,3-dihydro-benzoimidazole-2-thione
1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazole-2-thione
1,3-dimethyl-3-hydrobenzimidazole-2-thione
1,3-Dimethylbenzimidazoline-2-thione
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 270.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.6±22.6 °C
Index of Refraction: 1.698
Molar Refractivity: 53.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.49
ACD/KOC (pH 5.5): 160.95
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.49
ACD/KOC (pH 7.4): 160.95
Polar Surface Area: 39 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 138.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00049 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):  377.3
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.569E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -2.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8728
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7510  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.2288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2727
 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):  0.0653 Pa (0.00049 mm Hg)
  Log Koa (Koawin est  ): 4.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-005 
       Octanol/air (Koa) model:  2.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  1.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.42
      Log Koc:  1.537 

 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 = 1.259 (BCF = 18.15)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.896  hours
    Half-Life from Model Lake :      219.9  hours   (9.163 days)

 Removal In Wastewater Treatment:
    Total removal:               7.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:                4.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           1.27         1000       
   Water     25              360          1000       
   Soil      74.6            720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 391 hr

Click to predict properties on the Chemicalize site


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