ChemSpider 2D Image | N-benzyl-2-[(1-methyl-1,3-benzodiazol-2-yl)sulfanyl]acetamide | C17H17N3OS

N-benzyl-2-[(1-methyl-1,3-benzodiazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID574493

More details:

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

Acetamide, 2-[(1-methyl-1H-benzimidazol-2-yl)thio]-N-(phenylmethyl)- [ACD/Index Name]
N-benzyl-2-[(1-methyl-1,3-benzodiazol-2-yl)sulfanyl]acetamide
N-benzyl-2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
N-Benzyl-2-[(1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[(1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[(1-méthyl-1H-benzimidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-(1-methylbenzimidazol-2-ylthio)-N-benzylacetamide
333432-86-3 [RN]
N-Benzyl-2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetamide
N-benzyl-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000036368 [DBID]
SMR000035863 [DBID]
ZINC00548757 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 91.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 81.73
    ACD/KOC (pH 5.5): 798.66
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.22
    ACD/KOC (pH 7.4): 852.30
    Polar Surface Area: 72 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 251.9±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  23.56
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.826E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -12.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9375
   Biowin2 (Non-Linear Model)     :   0.9559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0196
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4334
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7744 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.705E+004
      Log Koc:  4.432 

 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 = 1.690 (BCF = 48.93)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+011  hours   (7.011E+009 days)
    Half-Life from Model Lake : 1.836E+012  hours   (7.649E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       5.82e-005       1.17         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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