ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone | C16H13N3O4S

1-(4-Methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone

  • Molecular FormulaC16H13N3O4S
  • Average mass343.357 Da
  • Monoisotopic mass343.062683 Da
  • ChemSpider ID681588

More details:

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

1-(4-Methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
1-(4-Methoxy-phenyl)-2-(5-nitro-1H-benzoimidazol-2-ylsulfanyl)-ethanone
1-(4-methoxyphenyl)-2-(5-nitrobenzimidazol-2-ylthio)ethan-1-one
1-(4-methoxyphenyl)-2-[(5-nitro-1H-benzimidazol-2-yl)thio]ethanone
361996-69-2 [RN]
MFCD01439182

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

BIM-0009301.P001 [DBID]
CBMicro_009491 [DBID]
MLS000577583 [DBID]
SMR000185576 [DBID]
ZINC00272332 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 617.2±63.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.1±33.7 °C
    Index of Refraction: 1.702
    Molar Refractivity: 90.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 254.96
    ACD/KOC (pH 5.5): 1835.36
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 218.20
    ACD/KOC (pH 7.4): 1570.76
    Polar Surface Area: 126 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 77.1±5.0 dyne/cm
    Molar Volume: 233.7±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  6.033
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.612E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -13.867  (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)         :   0.4178
   Biowin2 (Non-Linear Model)     :   0.0704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1902  (months      )
   Biowin4 (Primary Survey Model) :   3.2989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0766
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3134
 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):  4.08E-008 Pa (3.06E-010 mm Hg)
  Log Koa (Koawin est  ): 16.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.5 
       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 =  33.3823 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.845 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    :  1923
      Log Koc:  3.284 

 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 = 0.860 (BCF = 7.241)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.268E+012  hours   (1.362E+011 days)
    Half-Life from Model Lake : 3.565E+013  hours   (1.485E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       8.06e-006       7.69         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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