ChemSpider 2D Image | 2-(1H-Benzimidazol-2-ylsulfanyl)-N-benzylacetamide | C16H15N3OS

2-(1H-Benzimidazol-2-ylsulfanyl)-N-benzylacetamide

  • Molecular FormulaC16H15N3OS
  • Average mass297.375 Da
  • Monoisotopic mass297.093567 Da
  • ChemSpider ID630089

More details:

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

2-(1H-Benzimidazol-2-ylsulfanyl)-N-benzylacetamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-benzylacetamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-benzylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-(phenylmethyl)- [ACD/Index Name]
2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-benzylacetamide
2-(1H-benzimidazol-2-ylthio)-N-benzylacetamide
2-(1H-Benzoimidazol-2-ylsulfanyl)-N-benzyl-acetamide
2-benzimidazol-2-ylthio-N-benzylacetamide
30065-32-8 [RN]
AC1LF2AG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0400/0018453 [DBID]
AE-848/00959064 [DBID]
BAS 02800897 [DBID]
BIM-0018832.P001 [DBID]
CBMicro_018666 [DBID]
ZINC00124955 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 86.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 59.40
    ACD/KOC (pH 5.5): 631.27
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 64.82
    ACD/KOC (pH 7.4): 688.88
    Polar Surface Area: 83 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 68.4±5.0 dyne/cm
    Molar Volume: 224.4±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  83.48
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.515E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -13.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9442
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0218
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3538
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  7.57E+003 
   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 = 219.6384 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.603E+004
      Log Koc:  4.205 

 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 = 1.268 (BCF = 18.54)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.506E+012  hours   (1.461E+011 days)
    Half-Life from Model Lake : 3.824E+013  hours   (1.594E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.65e-005       1.17         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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