ChemSpider 2D Image | N-Benzyl-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide | C17H17N3OS

N-Benzyl-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID804350

More details:






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

Acetamide, 2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[(5-méthyl-1H-benzimidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-(6-methylbenzimidazol-2-ylthio)-N-benzylacetamide
332886-39-2 [RN]
MFCD01130555
N-Benzyl-2-(5-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetamide
N-benzyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
N-benzyl-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00703118 [DBID]
EU-0084852 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 121.90
ACD/KOC (pH 5.5): 1036.70
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.88
ACD/KOC (pH 7.4): 1206.66
Polar Surface Area: 83 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 240.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  23.56
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.583E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -13.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9922
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0133
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6302
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 16.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  2.38E+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 = 147.9226 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 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    :  2.596E+004
      Log Koc:  4.414 

 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:  3.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+012  hours   (1.358E+011 days)
    Half-Life from Model Lake : 3.556E+013  hours   (1.481E+012 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       3.48e-005       1.74         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




                    

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