ChemSpider 2D Image | 2-[(1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetamide | C13H14N4O3S

2-[(1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetamide

  • Molecular FormulaC13H14N4O3S
  • Average mass306.340 Da
  • Monoisotopic mass306.078674 Da
  • ChemSpider ID48629

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

2-[(1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(1-Benzyl-2-méthyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-methyl-4-nitro-1-(phenylmethyl)-1H-imidazol-5-yl]thio]- [ACD/Index Name]
2-((1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetamide
2-({1-benzyl-4-nitro-2-methyl-1H-imidazol-5-yl}sulfanyl)acetamide
2-(3-Benzyl-2-methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-acetamide
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetamide
2-[2-methyl-5-nitro-3-(phenylmethyl)imidazol-4-yl]sulfanylacetamide
77952-74-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/31943045 [DBID]
BAS 00288656 [DBID]
BRN 5119255 [DBID]
ZINC00346715 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 558.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.7±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 80.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.56
    ACD/KOC (pH 5.5): 103.18
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.56
    ACD/KOC (pH 7.4): 103.18
    Polar Surface Area: 132 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 62.8±7.0 dyne/cm
    Molar Volume: 213.5±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  150.1
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  458.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.7716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2456  (months      )
   Biowin4 (Primary Survey Model) :   3.4392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1839
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5579
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 16.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  2.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3790 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3352
      Log Koc:  3.525 

 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 = 0.640 (BCF = 4.362)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.198E+012  hours   (3.416E+011 days)
    Half-Life from Model Lake : 8.943E+013  hours   (3.726E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       6.25e-007       5.2          1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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