ChemSpider 2D Image | Ethyl 5-ethyl-2-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}-3-thiophenecarboxylate | C20H23N3O6S

Ethyl 5-ethyl-2-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC20H23N3O6S
  • Average mass433.478 Da
  • Monoisotopic mass433.130768 Da
  • ChemSpider ID2151358

More details:

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

3-Thiophenecarboxylic acid, 5-ethyl-2-[[2-(4-morpholinyl)-5-nitrobenzoyl]amino]-, ethyl ester [ACD/Index Name]
5-Éthyl-2-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-ethyl-2-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-ethyl-2-{[2-(morpholin-4-yl)-5-nitrobenzoyl]amino}thiophene-3-carboxylate
Ethyl-5-ethyl-2-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
309278-12-4 [RN]
5-Ethyl-2-(2-morpholin-4-yl-5-nitro-benzoylamino)-thiophene-3-carboxylic acid ethyl ester
ethyl 5-ethyl-2-({[2-(morpholin-4-yl)-5-nitrophenyl]carbonyl}amino)thiophene-3-carboxylate
ethyl 5-ethyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-3-carboxylate
ethyl 5-ethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)carbonylamino]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2127/0089270 [DBID]
BAS 01224826 [DBID]
EU-0037835 [DBID]
MLS000549752 [DBID]
SMR000176668 [DBID]
ZINC08441293 [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: 568.5±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: 297.6±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 790.86
    ACD/KOC (pH 5.5): 4131.06
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 790.81
    ACD/KOC (pH 7.4): 4130.77
    Polar Surface Area: 142 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 320.2±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.1315
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.118E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -15.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1225
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8193  (months      )
   Biowin4 (Primary Survey Model) :   3.1821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2717
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2228
 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):  6.33E-009 Pa (4.75E-011 mm Hg)
  Log Koa (Koawin est  ): 20.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  474 
       Octanol/air (Koa) model:  4.32E+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 =  97.0787 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 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    :  742.3
      Log Koc:  2.871 

 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 = 2.698 (BCF = 498.6)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.405E+014  hours   (1.419E+013 days)
    Half-Life from Model Lake : 3.715E+015  hours   (1.548E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       5.44e-007       2.64         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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