ChemSpider 2D Image | 2-(Ethylthio)-1H-benzimidazole | C9H10N2S

2-(Ethylthio)-1H-benzimidazole

  • Molecular FormulaC9H10N2S
  • Average mass178.254 Da
  • Monoisotopic mass178.056473 Da
  • ChemSpider ID629280

More details:

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

14610-11-8 [RN]
1H-Benzimidazole, 2-(ethylthio)- [ACD/Index Name]
1H-Benzimidazole,2-(ethylthio)-(9CI)
2-(Ethylsulfanyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Ethylsulfanyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(Éthylsulfanyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(Ethylthio)-1H-benzimidazole
2-(ethylthio)-1H-benzo[d]imidazole
2-Ethylsulfanyl-1H-benzoimidazole
MFCD00223154 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_003068 [DBID]
CDS1_000187 [DBID]
DivK1c_001227 [DBID]
EU-0066795 [DBID]
IFLab1_004378 [DBID]
Maybridge1_002475 [DBID]
MLS000565609 [DBID]
SMR000152695 [DBID]
ZINC00122664 [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: 352.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 167.0±23.2 °C
    Index of Refraction: 1.665
    Molar Refractivity: 53.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 36.51
    ACD/KOC (pH 5.5): 407.54
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.30
    ACD/KOC (pH 7.4): 606.15
    Polar Surface Area: 54 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 143.5±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  199.6
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2645
   Biowin6 (MITI Non-Linear Model):   0.1557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.000313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.0245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4525 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.2
      Log Koc:  2.795 

 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 = 1.508 (BCF = 32.24)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.505E+004  hours   (2294 days)
    Half-Life from Model Lake : 6.006E+005  hours   (2.503E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0862          1.24         1000       
   Water     23              360          1000       
   Soil      76.6            720          1000       
   Sediment  0.303           3.24e+003    0          
     Persistence Time: 526 hr

    Click to predict properties on the Chemicalize site


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