ChemSpider 2D Image | ETHYL (5Z)-2-[(3-CHLOROPHENYL)AMINO]-5-{[4-(DIETHYLAMINO)PHENYL]METHYLIDENE}-4-OXOTHIOPHENE-3-CARBOXYLATE | C24H25ClN2O3S

ETHYL (5Z)-2-[(3-CHLOROPHENYL)AMINO]-5-{[4-(DIETHYLAMINO)PHENYL]METHYLIDENE}-4-OXOTHIOPHENE-3-CARBOXYLATE

  • Molecular FormulaC24H25ClN2O3S
  • Average mass456.985 Da
  • Monoisotopic mass456.127441 Da
  • ChemSpider ID1700066

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-[(3-Chlorophényl)amino]-5-[4-(diéthylamino)benzylidène]-4-oxo-4,5-dihydro-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(3-chlorophenyl)amino]-5-[[4-(diethylamino)phenyl]methylene]-4,5-dihydro-4-oxo-, ethyl ester, (5Z)- [ACD/Index Name]
Ethyl (5Z)-2-[(3-chlorophenyl)amino]-5-[4-(diethylamino)benzylidene]-4-oxo-4,5-dihydro-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl (5Z)-2-[(3-chlorophenyl)amino]-5-{[4-(diethylamino)phenyl]methylidene}-4-oxo-4,5-dihydrothiophene-3-carboxylate
ETHYL (5Z)-2-[(3-CHLOROPHENYL)AMINO]-5-{[4-(DIETHYLAMINO)PHENYL]METHYLIDENE}-4-OXOTHIOPHENE-3-CARBOXYLATE
Ethyl-(5Z)-2-[(3-chlorphenyl)amino]-5-[4-(diethylamino)benzyliden]-4-oxo-4,5-dihydro-3-thiophencarboxylat [German] [ACD/IUPAC Name]
(Z)-Ethyl 2-((3-chlorophenyl)amino)-5-(4-(diethylamino)benzylidene)-4-oxo-4,5-dihydrothiophene-3-carboxylate
2-(3-Chloro-phenylamino)-5-(4-diethylamino-benzylidene)-4-oxo-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
364747-02-4 [RN]
6242-80-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031425.P001 [DBID]
ZINC02968587 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.4±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 130.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.42
    ACD/LogD (pH 5.5): 5.45
    ACD/BCF (pH 5.5): 7735.88
    ACD/KOC (pH 5.5): 19711.15
    ACD/LogD (pH 7.4): 5.56
    ACD/BCF (pH 7.4): 9851.68
    ACD/KOC (pH 7.4): 25102.27
    Polar Surface Area: 84 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 343.8±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-012  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  0.01837
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10042 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 :   5.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -11.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0896
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7107  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2009
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1366
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 17.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  5.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.3762 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.949E+004
      Log Koc:  4.695 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.686 (BCF = 4857)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+010  hours   (9.279E+008 days)
    Half-Life from Model Lake :  2.43E+011  hours   (1.012E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.000119        0.912        1000       
   Water     1.63            4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  32.4            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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