ChemSpider 2D Image | Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]-3-thiophenecarboxylate | C18H19N3O6S

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

  • Molecular FormulaC18H19N3O6S
  • Average mass405.425 Da
  • Monoisotopic mass405.099457 Da
  • ChemSpider ID864345

More details:

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

3-Thiophenecarboxylic acid, 5-[(dimethylamino)carbonyl]-4-methyl-2-[(3-nitrobenzoyl)amino]-, ethyl ester [ACD/Index Name]
5-(Diméthylcarbamoyl)-4-méthyl-2-[(3-nitrobenzoyl)amino]-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
Ethyl-5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
545369-64-0 [RN]
5-Dimethylcarbamoyl-4-methyl-2-(3-nitro-benzoylamino)-thiophene-3-carboxylic acid ethyl ester
AC1LKV2P
AGN-PC-0JZ68M
AKOS003273452
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40426394 [DBID]
ZINC00654581 [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: 544.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.3±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 260.76
    ACD/KOC (pH 5.5): 1867.00
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.73
    ACD/KOC (pH 7.4): 1866.82
    Polar Surface Area: 150 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 295.6±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  25.11
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.463E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8986
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0906  (months      )
   Biowin4 (Primary Survey Model) :   3.7257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0404
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3081
 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):  8.21E-009 Pa (6.16E-011 mm Hg)
  Log Koa (Koawin est  ): 16.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  365 
       Octanol/air (Koa) model:  6.9E+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 =  28.2716 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.540 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    :  181.3
      Log Koc:  2.258 

 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 = 0.799 (BCF = 6.296)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+013  hours   (6.33E+011 days)
    Half-Life from Model Lake : 1.657E+014  hours   (6.905E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.48e-005       9.08         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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