ChemSpider 2D Image | 2-(1H-Benzimidazol-2-ylsulfanyl)-N-(2,4,4-trimethyl-2-pentanyl)acetamide | C17H25N3OS

2-(1H-Benzimidazol-2-ylsulfanyl)-N-(2,4,4-trimethyl-2-pentanyl)acetamide

  • Molecular FormulaC17H25N3OS
  • Average mass319.465 Da
  • Monoisotopic mass319.171844 Da
  • ChemSpider ID1450883

More details:

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

2-(1H-Benzimidazol-2-ylsulfanyl)-N-(2,4,4-trimethyl-2-pentanyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-(2,4,4-trimethyl-2-pentanyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-(2,4,4-triméthyl-2-pentanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
2-(1H-benzimidazol-2-ylthio)-N-(1,1,3,3-tetramethylbutyl)acetamide
2-benzimidazol-2-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide
329921-30-4 [RN]
MFCD00403702

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

BIM-0037545.P001 [DBID]
CBMicro_037524 [DBID]
ZINC02248487 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.588
    Molar Refractivity: 94.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 501.70
    ACD/KOC (pH 5.5): 2907.02
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 547.82
    ACD/KOC (pH 7.4): 3174.30
    Polar Surface Area: 83 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 50.3±5.0 dyne/cm
    Molar Volume: 279.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  3.194
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.594E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4377
   Biowin2 (Non-Linear Model)     :   0.0926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0147  (months      )
   Biowin4 (Primary Survey Model) :   3.2854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1573
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1279
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  2.66E+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 = 213.2133 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 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    :  1.311E+004
      Log Koc:  4.118 

 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 = 2.429 (BCF = 268.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+010  hours   (1.684E+009 days)
    Half-Life from Model Lake : 4.408E+011  hours   (1.837E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000165        1.2          1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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