ChemSpider 2D Image | Benzimidazole, 2-(2-chlorobenzylthio)-1-ethyl- | C16H15ClN2S

Benzimidazole, 2-(2-chlorobenzylthio)-1-ethyl-

  • Molecular FormulaC16H15ClN2S
  • Average mass302.822 Da
  • Monoisotopic mass302.064453 Da
  • ChemSpider ID540835

More details:

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

1H-Benzimidazole, 2-[[(2-chlorophenyl)methyl]thio]-1-ethyl- [ACD/Index Name]
2-[(2-Chlorbenzyl)sulfanyl]-1-ethyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(2-Chlorobenzyl)sulfanyl]-1-ethyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(2-Chlorobenzyl)sulfanyl]-1-éthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
Benzimidazole, 2-(2-chlorobenzylthio)-1-ethyl-
2-[(2-chlorobenzyl)thio]-1-ethyl-1H-benzimidazole
2-[(2-chlorobenzyl)thio]-1-ethyl-benzimidazole
2-[(2-chlorophenyl)methylsulfanyl]-1-ethylbenzimidazole
2-chlorobenzyl 1-ethyl-1H-benzimidazol-2-yl sulfide
340741-04-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/15096002 [DBID]
MLS000534229 [DBID]
SMR000141666 [DBID]
ZINC00341426 [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: 470.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.3±29.3 °C
Index of Refraction: 1.643
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 3975.97
ACD/KOC (pH 5.5): 12601.20
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4578.79
ACD/KOC (pH 7.4): 14511.73
Polar Surface Area: 43 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 243.1±7.0 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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-007 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):  0.1403
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -6.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4210
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1227
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3905
 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):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 11.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0576 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.329E+004
      Log Koc:  4.865 

 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 = 3.741 (BCF = 5509)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.629E+004  hours   (2345 days)
    Half-Life from Model Lake : 6.142E+005  hours   (2.559E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0237          1.22         1000       
   Water     5.2             900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  53.8            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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