ChemSpider 2D Image | ethyl 2-({[(4-chlorophenyl)carbamoyl]methyl}sulfanyl)-1H-1,3-benzodiazole-1-carboxylate | C18H16ClN3O3S

ethyl 2-({[(4-chlorophenyl)carbamoyl]methyl}sulfanyl)-1H-1,3-benzodiazole-1-carboxylate

  • Molecular FormulaC18H16ClN3O3S
  • Average mass389.856 Da
  • Monoisotopic mass389.060089 Da
  • ChemSpider ID2042093

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

1H-Benzimidazole-1-carboxylic acid, 2-[[2-[(4-chlorophenyl)amino]-2-oxoethyl]thio]-, ethyl ester [ACD/Index Name]
2-({2-[(4-Chlorophényl)amino]-2-oxoéthyl}sulfanyl)-1H-benzimidazole-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
41215-90-1 [RN]
ethyl 2-({[(4-chlorophenyl)carbamoyl]methyl}sulfanyl)-1H-1,3-benzodiazole-1-carboxylate
Ethyl 2-({2-[(4-chlorophenyl)amino]-2-oxoethyl}sulfanyl)-1H-benzimidazole-1-carboxylate [ACD/IUPAC Name]
Ethyl-2-({2-[(4-chlorphenyl)amino]-2-oxoethyl}sulfanyl)-1H-benzimidazol-1-carboxylat [German] [ACD/IUPAC Name]
95%
benzo[d]imidazole-1-carboxylate
Ethyl 2-((2-((4-chlorophenyl)amino)-2-oxoethyl)thio)-1H-benzo[d]imidazole-1-carboxylate
ETHYL 2-({[(4-CHLOROPHENYL)CARBAMOYL]METHYL}SULFANYL)-1,3-BENZODIAZOLE-1-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04243580 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 103.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 533.58
    ACD/KOC (pH 5.5): 3116.84
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 533.64
    ACD/KOC (pH 7.4): 3117.21
    Polar Surface Area: 99 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 281.0±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-014  (Modified Grain method)
    Subcooled liquid VP: 3.85E-011 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):  2.895
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5897
   Biowin2 (Non-Linear Model)     :   0.1357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0768  (months      )
   Biowin4 (Primary Survey Model) :   3.3254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1499
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9251
 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):  5.13E-009 Pa (3.85E-011 mm Hg)
  Log Koa (Koawin est  ): 16.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  584 
       Octanol/air (Koa) model:  1.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7509 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3623
      Log Koc:  3.559 

 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 = 2.083 (BCF = 121.2)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.257E+011  hours   (3.441E+010 days)
    Half-Life from Model Lake : 9.008E+012  hours   (3.753E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.00028         1.22         1000       
   Water     9.05            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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