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Search term: LRTPCNVRVFSJAE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N,N-Diisopropyl-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide | C16H23N3OS

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

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID1879823

More details:

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

Acetamide, 2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N,N-bis(1-methylethyl)- [ACD/Index Name]
N,N-Diisopropyl-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N,N-Diisopropyl-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N,N-Diisopropyl-2-[(5-méthyl-1H-benzimidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-(5-methylbenzimidazol-2-ylthio)-N,N-bis(methylethyl)acetamide
2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N,N-bis(propan-2-yl)acetamide
2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
556055-41-5 [RN]
N,N-diisopropyl-2-((5-methyl-1H-benzo[d]imidazol-2-yl)thio)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03404316 [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: 477.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 242.7±29.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 120.36
    ACD/KOC (pH 5.5): 1008.45
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.46
    ACD/KOC (pH 7.4): 1252.24
    Polar Surface Area: 74 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 52.0±5.0 dyne/cm
    Molar Volume: 262.2±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  13.59
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.312E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.8743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0541
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0139
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.3252 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7115
      Log Koc:  3.852 

 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 = 1.937 (BCF = 86.41)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.818E+010  hours   (1.591E+009 days)
    Half-Life from Model Lake : 4.165E+011  hours   (1.735E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2e-005          1.55         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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