ChemSpider 2D Image | (2Z,3Z)-2-Benzylidene-3-(methoxycarbonyl)-4-phenyl-3-butenoic acid | C19H16O4

(2Z,3Z)-2-Benzylidene-3-(methoxycarbonyl)-4-phenyl-3-butenoic acid

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID4839637
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,3Z)-2-Benzyliden-3-(methoxycarbonyl)-4-phenyl-3-butensäure [German] [ACD/IUPAC Name]
(2Z,3Z)-2-Benzylidene-3-(methoxycarbonyl)-4-phenyl-3-butenoic acid [ACD/IUPAC Name]
Acide (2Z,3Z)-2-benzylidène-3-(méthoxycarbonyl)-4-phényl-3-buténoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-bis(phenylmethylene)-, monomethyl ester, (2Z,3Z)- [ACD/Index Name]
(2Z,3Z)-2-benzylidene-3-(methoxycarbonyl)-4-phenylbut-3-enoic acid
(3Z)-3-(methoxycarbonyl)-4-phenyl-2-(phenylmethylene)but-3-enoic acid
(Z,2Z)-2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
111441-71-5 [RN]
2,3-Dibenzylidene-succinic acid monomethyl ester

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 511.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 185.6±23.6 °C
    Index of Refraction: 1.650
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 10.01
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 246.5±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) =  4.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  449.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  173.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
        Subcooled liquid VP: 5E-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):  7.074
           log Kow used: 4.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.6342 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.10E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.259E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.20  (KowWin est)
      Log Kaw used:  -10.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.547
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1038
       Biowin2 (Non-Linear Model)     :   0.9990
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0666  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0272  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4147
       Biowin6 (MITI Non-Linear Model):   0.1799
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4502
     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):  6.67E-005 Pa (5E-007 mm Hg)
      Log Koa (Koawin est  ): 14.547
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.045 
           Octanol/air (Koa) model:  86.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.619 
           Mackay model           :  0.783 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.2539 E-12 cm3/molecule-sec
          Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.540 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
          Half-Life =     0.010 Days (at 7E11 mol/cm3)
          Half-Life =     14.148 Min
       Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2968
          Log Koc:  3.472 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
      Kb Half-Life at pH 8:      10.614  years  
      Kb Half-Life at pH 7:     106.143  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 4.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.346E+008  hours   (3.894E+007 days)
        Half-Life from Model Lake :  1.02E+010  hours   (4.248E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              39.94  percent
        Total biodegradation:        0.40  percent
        Total sludge adsorption:    39.54  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       5.78e-005       0.228        1000       
       Water     15.4            360          1000       
       Soil      81.6            720          1000       
       Sediment  3.04            3.24e+003    0          
         Persistence Time: 804 hr
    
    
    
    
                        

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