ChemSpider 2D Image | 2-{[1-(2-Chlorobenzyl)-5,6-dimethyl-1H-benzimidazol-2-yl]sulfanyl}-N,N-dimethylacetamide | C20H22ClN3OS

2-{[1-(2-Chlorobenzyl)-5,6-dimethyl-1H-benzimidazol-2-yl]sulfanyl}-N,N-dimethylacetamide

  • Molecular FormulaC20H22ClN3OS
  • Average mass387.926 Da
  • Monoisotopic mass387.117218 Da
  • ChemSpider ID1050175

More details:

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

2-{[1-(2-Chlorbenzyl)-5,6-dimethyl-1H-benzimidazol-2-yl]sulfanyl}-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-{[1-(2-Chlorobenzyl)-5,6-dimethyl-1H-benzimidazol-2-yl]sulfanyl}-N,N-dimethylacetamide [ACD/IUPAC Name]
2-{[1-(2-Chlorobenzyl)-5,6-diméthyl-1H-benzimidazol-2-yl]sulfanyl}-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1-[(2-chlorophenyl)methyl]-5,6-dimethyl-1H-benzimidazol-2-yl]thio]-N,N-dimethyl- [ACD/Index Name]
2-({1-[(2-chlorophenyl)methyl]-5,6-dimethyl-1H-1,3-benzodiazol-2-yl}sulfanyl)-N,N-dimethylacetamide
2-[1-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]sulfanyl-N,N-dimethylacetamide
2-{[1-(2-chlorobenzyl)-5,6-dimethyl-1H-benzimidazol-2-yl]thio}-N,N-dimethylacetamide
2-{1-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-ylthio}-N,N-dimethylacetamide
384815-56-9 [RN]
MFCD02615279

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

ZINC01060010 [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: 578.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.6±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 4908.70
    ACD/KOC (pH 5.5): 14940.68
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5284.07
    ACD/KOC (pH 7.4): 16083.21
    Polar Surface Area: 63 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 312.8±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 5.22E-010 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):  0.1757
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.420E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.3385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9314  (months      )
   Biowin4 (Primary Survey Model) :   3.1911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1824
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5907
 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):  6.96E-008 Pa (5.22E-010 mm Hg)
  Log Koa (Koawin est  ): 17.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.1 
       Octanol/air (Koa) model:  5.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.4562 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  1.487E+005
      Log Koc:  5.172 

 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 = 3.191 (BCF = 1553)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.452E+010  hours   (3.938E+009 days)
    Half-Life from Model Lake : 1.031E+012  hours   (4.296E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000129        1.14         1000       
   Water     5.97            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement