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Search term: MF = 'C_{27}H_{32}N_{2}O_{4}S'
ChemSpider 2D Image | Ethyl (5Z)-5-[4-(diethylamino)-2-ethoxybenzylidene]-2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate | C27H32N2O4S

Ethyl (5Z)-5-[4-(diethylamino)-2-ethoxybenzylidene]-2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate

  • Molecular FormulaC27H32N2O4S
  • Average mass480.619 Da
  • Monoisotopic mass480.208282 Da
  • ChemSpider ID5018590

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[4-(Diéthylamino)-2-éthoxybenzylidène]-2-[(4-méthylphényl)amino]-4-oxo-4,5-dihydro-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 5-[[4-(diethylamino)-2-ethoxyphenyl]methylene]-4,5-dihydro-2-[(4-methylphenyl)amino]-4-oxo-, ethyl ester, (5Z)- [ACD/Index Name]
Ethyl (5Z)-5-[4-(diethylamino)-2-ethoxybenzylidene]-2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-(5Z)-5-[4-(diethylamino)-2-ethoxybenzyliden]-2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-3-thiophencarboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 5-(4-(diethylamino)-2-ethoxybenzylidene)-4-oxo-2-(p-tolylamino)-4,5-dihydrothiophene-3-carboxylate
354126-95-7 [RN]
5-(4-Diethylamino-2-ethoxy-benzylidene)-4-oxo-2-p-tolylamino-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
AC1O6SAC
AKOS000403679
ethyl (5Z)-5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-2-(4-methylanilino)-4-oxothiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/14669049 [DBID]
ZINC08438414 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 640.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 341.0±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 141.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.37
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 17482.36
    ACD/KOC (pH 5.5): 36674.52
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19564.37
    ACD/KOC (pH 7.4): 41042.16
    Polar Surface Area: 93 Å2
    Polarizability: 56.1±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 388.6±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.005111
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021176 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 :   6.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -12.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4473
   Biowin2 (Non-Linear Model)     :   0.1833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0009
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8862
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 18.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  1.35E+006 
   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 = 265.8781 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.965 Min
   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
   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    :  9.976E+004
      Log Koc:  4.999 

 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 = 4.052 (BCF = 1.127e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+011  hours   (8.14E+009 days)
    Half-Life from Model Lake : 2.131E+012  hours   (8.88E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       7.09e-005       0.894        1000       
   Water     1.03            4.32e+003    1000       
   Soil      58.2            8.64e+003    1000       
   Sediment  40.8            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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