ChemSpider 2D Image | 2-Methoxyethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C20H21N3O8S

2-Methoxyethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC20H21N3O8S
  • Average mass463.461 Da
  • Monoisotopic mass463.104950 Da
  • ChemSpider ID2838956

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

2-[(4-Méthyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-Methoxyethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-2-[(4-methyl-3,5-dinitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[(4-methyl-3,5-dinitrobenzoyl)amino]-, 2-methoxyethyl ester [ACD/Index Name]
2-(4-Methyl-3,5-dinitro-benzoylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid 2-methoxy-ethyl ester
2-methoxyethyl 2-({3,5-dinitro-4-methylbenzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2-methoxyethyl 2-(4-methyl-3,5-dinitrobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
2-methoxyethyl 2-{[(4-methyl-3,5-dinitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
444923-52-8 [RN]
AC1MTJTQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15603150 [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: 568.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.4±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 116.7±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2992.63
    ACD/KOC (pH 5.5): 10709.09
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2991.73
    ACD/KOC (pH 7.4): 10705.87
    Polar Surface Area: 185 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 321.8±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-015  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  0.1223
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.750E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -16.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1178
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6886  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4848
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3191
 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):  6.63E-010 Pa (4.97E-012 mm Hg)
  Log Koa (Koawin est  ): 20.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E+003 
       Octanol/air (Koa) model:  9.44E+007 
   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 =  74.3329 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 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    :  818
      Log Koc:  2.913 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.556 (BCF = 359.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+015  hours   (4.863E+013 days)
    Half-Life from Model Lake : 1.273E+016  hours   (5.305E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       6.36e-007       3.45         1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

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