ChemSpider 2D Image | 2-[(3-Methyl-4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C16H15N3O4S

2-[(3-Methyl-4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC16H15N3O4S
  • Average mass345.373 Da
  • Monoisotopic mass345.078339 Da
  • ChemSpider ID735229

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

2-[(3-Methyl-4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(3-Methyl-4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-[(3-Méthyl-4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxamide, 5,6-dihydro-2-[(3-methyl-4-nitrobenzoyl)amino]- [ACD/Index Name]
2-({4-nitro-3-methylbenzoyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
2-(3-Methyl-4-nitro-benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid amide
2-[(3-methyl-4-nitrophenyl)carbonylamino]-4,5,6-trihydrocyclopenta[1,2-b]thiophene-3-carboxamide
2-{[(3-methyl-4-nitrophenyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
445022-62-8 [RN]
AC1LHOZM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40734613 [DBID]
ZINC00371664 [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: 456.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 229.9±28.7 °C
    Index of Refraction: 1.714
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 491.00
    ACD/KOC (pH 5.5): 2936.82
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 490.95
    ACD/KOC (pH 7.4): 2936.54
    Polar Surface Area: 146 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 73.3±3.0 dyne/cm
    Molar Volume: 233.7±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.13E-011 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):  6.02
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8624
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9334  (months      )
   Biowin4 (Primary Survey Model) :   3.4463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2752
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5354
 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):  8.17E-009 Pa (6.13E-011 mm Hg)
  Log Koa (Koawin est  ): 16.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  367 
       Octanol/air (Koa) model:  5.64E+003 
   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 = 172.2551 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 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    :  733.8
      Log Koc:  2.866 

 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 = 1.690 (BCF = 48.94)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.12E+011  hours   (3.383E+010 days)
    Half-Life from Model Lake : 8.858E+012  hours   (3.691E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.000173        1.49         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.328           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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