ChemSpider 2D Image | Ethyl 2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate | C13H12N2O5S

Ethyl 2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate

  • Molecular FormulaC13H12N2O5S
  • Average mass308.310 Da
  • Monoisotopic mass308.046692 Da
  • ChemSpider ID2154435

More details:






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

2-[(4-Nitrophényl)amino]-4-oxo-4,5-dihydro-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 4,5-dihydro-2-[(4-nitrophenyl)amino]-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydro-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(4-Nitro-phenylamino)-4-oxo-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
364381-12-4 [RN]
5987-01-9 [RN]
AC1MEKK8
AGN-PC-0KMCN0
AKOS000670534
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40445076 [DBID]
BAS 02508936 [DBID]
BIM-0039709.P001 [DBID]
CBMicro_039693 [DBID]
ZINC04600315 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 479.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.8±28.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.01
    ACD/KOC (pH 5.5): 328.48
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.01
    ACD/KOC (pH 7.4): 328.48
    Polar Surface Area: 127 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 75.1±3.0 dyne/cm
    Molar Volume: 204.9±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) =  2.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  442.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  185.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
        Subcooled liquid VP: 7.33E-007 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):  132.1
           log Kow used: 2.25 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  255.78 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.35E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.668E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.25  (KowWin est)
      Log Kaw used:  -11.258  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.508
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2430
       Biowin2 (Non-Linear Model)     :   0.1035
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3929  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0135
       Biowin6 (MITI Non-Linear Model):   0.0038
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4312
     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):  9.77E-005 Pa (7.33E-007 mm Hg)
      Log Koa (Koawin est  ): 13.508
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0307 
           Octanol/air (Koa) model:  7.91 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.526 
           Mackay model           :  0.711 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  32.9800 E-12 cm3/molecule-sec
          Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.892 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  73.1
          Log Koc:  1.864 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.238  years  
      Kb Half-Life at pH 7:     112.381  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.031 (BCF = 10.73)
           log Kow used: 2.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.615E+009  hours   (3.173E+008 days)
        Half-Life from Model Lake : 8.307E+010  hours   (3.461E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.55  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.46  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       3e-006          7.42         1000       
       Water     19              900          1000       
       Soil      80.9            1.8e+003     1000       
       Sediment  0.103           8.1e+003     0          
         Persistence Time: 1.54e+003 hr
    
    
    
    
                        

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