ChemSpider 2D Image | 5-Benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]-3-thiophenecarboxamide | C20H17N3O4S

5-Benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]-3-thiophenecarboxamide

  • Molecular FormulaC20H17N3O4S
  • Average mass395.432 Da
  • Monoisotopic mass395.093964 Da
  • ChemSpider ID2662158

More details:

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

3-Thiophenecarboxamide, 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Benzyl-4-méthyl-2-[(3-nitrobenzoyl)amino]-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
314765-75-8 [RN]
4-methyl-2-[(3-nitrophenyl)carbonylamino]-5-benzylthiophene-3-carboxamide
5-BENZYL-4-METHYL-2-(3-NITROBENZAMIDO)THIOPHENE-3-CARBOXAMIDE
5-Benzyl-4-methyl-2-(3-nitro-benzoylamino)-thiophene-3-carboxylic acid amide
5-benzyl-4-methyl-2-{[(3-nitrophenyl)carbonyl]amino}thiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05724576 [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: 482.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.8±28.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 563.73
    ACD/KOC (pH 5.5): 3242.07
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.71
    ACD/KOC (pH 7.4): 3241.93
    Polar Surface Area: 146 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 284.0±3.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-015  (Modified Grain method)
    Subcooled liquid VP: 2.11E-012 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):  0.6401
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.146E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -14.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9120
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9196  (months      )
   Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3389
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6480
 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):  2.81E-010 Pa (2.11E-012 mm Hg)
  Log Koa (Koawin est  ): 18.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  2.77E+005 
   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 = 176.6500 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 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    :  8319
      Log Koc:  3.920 

 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 = 2.292 (BCF = 195.7)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.93E+012  hours   (2.888E+011 days)
    Half-Life from Model Lake :  7.56E+013  hours   (3.15E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000681        1.45         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.99            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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