ChemSpider 2D Image | Ethyl 5-acetyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-3-thiophenecarboxylate | C18H18N2O6S

Ethyl 5-acetyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC18H18N2O6S
  • Average mass390.410 Da
  • Monoisotopic mass390.088562 Da
  • ChemSpider ID1056906

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

3-Thiophenecarboxylic acid, 5-acetyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-, ethyl ester [ACD/Index Name]
5-Acétyl-4-méthyl-2-[(3-méthyl-4-nitrobenzoyl)amino]-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-acetyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-acetyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
Ethyl-5-acetyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
445464-96-0 [RN]
5-Acetyl-4-methyl-2-(3-methyl-4-nitro-benzoylamino)-thiophene-3-carboxylic acid ethyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ETHYL 5-ACETYL-4-METHYL-2-(3-METHYL-4-NITROBENZAMIDO)THIOPHENE-3-CARBOXYLATE
ethyl 5-acetyl-4-methyl-2-[(3-methyl-4-nitrophenyl)carbonylamino]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2739/0116338 [DBID]
EU-0008283 [DBID]
ZINC01069976 [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: 516.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.0±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1382.41
    ACD/KOC (pH 5.5): 6161.20
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1381.91
    ACD/KOC (pH 7.4): 6158.97
    Polar Surface Area: 147 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 288.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  1.653
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.656E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -14.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7571
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.4512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1090
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3289
 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):  5.95E-008 Pa (4.46E-010 mm Hg)
  Log Koa (Koawin est  ): 18.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.4 
       Octanol/air (Koa) model:  3.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4404 E-12 cm3/molecule-sec
      Half-Life =     0.860 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.317 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    :  156
      Log Koc:  2.193 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.108 (BCF = 12.83)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.328E+013  hours   (9.699E+011 days)
    Half-Life from Model Lake : 2.539E+014  hours   (1.058E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       7.9e-007        20.6         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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