ChemSpider 2D Image | Ethyl (5Z)-5-(2-furylmethylene)-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate | C18H14N2O6S

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

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID4502542

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(2-Furylméthylène)-2-[(4-nitrophényl)amino]-4-oxo-4,5-dihydro-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 5-(2-furanylmethylene)-4,5-dihydro-2-[(4-nitrophenyl)amino]-4-oxo-, ethyl ester, (5Z)- [ACD/Index Name]
Ethyl (5Z)-5-(2-furylmethylene)-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl (5Z)-5-(2-furylmethylene)-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
Ethyl-(5Z)-5-(2-furylmethylen)-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydro-3-thiophencarboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 5-(furan-2-ylmethylene)-2-((4-nitrophenyl)amino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
297159-92-3 [RN]
5-Furan-2-ylmethylene-2-(4-nitro-phenylamino)-4-oxo-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
ethyl (5Z)-5-(furan-2-ylmethylidene)-2-(4-nitroanilino)-4-oxothiophene-3-carboxylate
ethyl (5Z)-5-(furan-2-ylmethylidene)-2-[(4-nitrophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0021002.P001 [DBID]
ZINC04498308 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 581.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.3±30.1 °C
    Index of Refraction: 1.718
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.70
    ACD/KOC (pH 5.5): 1525.84
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.70
    ACD/KOC (pH 7.4): 1525.84
    Polar Surface Area: 140 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 76.8±3.0 dyne/cm
    Molar Volume: 255.4±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-011  (Modified Grain method)
    Subcooled liquid VP: 8.46E-009 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):  2.797
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.448 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 :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2058
   Biowin2 (Non-Linear Model)     :   0.0367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1585  (months      )
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2076
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6710
 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):  1.13E-006 Pa (8.46E-009 mm Hg)
  Log Koa (Koawin est  ): 16.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  2.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2694 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2761
      Log Koc:  3.441 

 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 = 2.116 (BCF = 130.7)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+011  hours   (4.482E+009 days)
    Half-Life from Model Lake : 1.173E+012  hours   (4.889E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       7.89e-006       2.41         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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