ChemSpider 2D Image | Ethyl (5Z)-2-(benzoylamino)-5-(4-ethoxy-5-isopropyl-2-methylbenzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate | C27H29NO5S

Ethyl (5Z)-2-(benzoylamino)-5-(4-ethoxy-5-isopropyl-2-methylbenzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate

  • Molecular FormulaC27H29NO5S
  • Average mass479.588 Da
  • Monoisotopic mass479.176636 Da
  • ChemSpider ID5014341
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-2-(Benzoylamino)-5-(4-éthoxy-5-isopropyl-2-méthylbenzylidène)-4-oxo-4,5-dihydro-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-(benzoylamino)-5-[[4-ethoxy-2-methyl-5-(1-methylethyl)phenyl]methylene]-4,5-dihydro-4-oxo-, ethyl ester, (5Z)- [ACD/Index Name]
Ethyl (5Z)-2-(benzoylamino)-5-(4-ethoxy-5-isopropyl-2-methylbenzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-(5Z)-2-(benzoylamino)-5-(4-ethoxy-5-isopropyl-2-methylbenzyliden)-4-oxo-4,5-dihydro-3-thiophencarboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 2-benzamido-5-(4-ethoxy-5-isopropyl-2-methylbenzylidene)-4-oxo-4,5-dihydrothiophene-3-carboxylate
2-Benzoylamino-5-(4-ethoxy-5-isopropyl-2-methyl-benzylidene)-4-oxo-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
592513-56-9 [RN]
ethyl (5Z)-2-benzamido-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxothiophene-3-carboxylate
ethyl (5Z)-5-[4-ethoxy-2-methyl-5-(propan-2-yl)benzylidene]-4-oxo-2-[(phenylcarbonyl)amino]-4,5-dihydrothiophene-3-carboxylate
UTJHMGCZVKZZOC-JCMHNJIXSA-N

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

AH-487/41488931 [DBID]
ZINC08396231 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 368.0±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3147.87
ACD/KOC (pH 5.5): 11103.84
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3143.73
ACD/KOC (pH 7.4): 11089.24
Polar Surface Area: 107 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 385.0±5.0 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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-015  (Modified Grain method)
    Subcooled liquid VP: 4.73E-012 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):  0.00661
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028681 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 :   5.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.759E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -13.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2797
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0170  (months      )
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2646
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0166
 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):  6.31E-010 Pa (4.73E-012 mm Hg)
  Log Koa (Koawin est  ): 19.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E+003 
       Octanol/air (Koa) model:  1.27E+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 = 121.2357 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 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
   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    :  5.564E+004
      Log Koc:  4.745 

 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 = 3.957 (BCF = 9061)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.419E+012  hours   (1.008E+011 days)
    Half-Life from Model Lake : 2.639E+013  hours   (1.1E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.000502        1.8          1000       
   Water     2.29            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.4            1.3e+004     0          
     Persistence Time: 5.26e+003 hr




                    

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