ChemSpider 2D Image | Methyl 4-[(E)-2-{(4E)-4-[4-(methoxycarbonyl)benzylidene]-3-oxo-2-pentyl-1-cyclopenten-1-yl}vinyl]benzoate | C29H30O5

Methyl 4-[(E)-2-{(4E)-4-[4-(methoxycarbonyl)benzylidene]-3-oxo-2-pentyl-1-cyclopenten-1-yl}vinyl]benzoate

  • Molecular FormulaC29H30O5
  • Average mass458.546 Da
  • Monoisotopic mass458.209320 Da
  • ChemSpider ID1844010

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-2-{(4E)-4-[4-(Méthoxycarbonyl)benzylidène]-3-oxo-2-pentyl-1-cyclopentén-1-yl}vinyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-[4-[(E)-2-[4-(methoxycarbonyl)phenyl]ethenyl]-2-oxo-3-pentyl-3-cyclopenten-1-ylidene]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(E)-2-{(4E)-4-[4-(methoxycarbonyl)benzylidene]-3-oxo-2-pentyl-1-cyclopenten-1-yl}vinyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(E)-2-{(4E)-4-[4-(methoxycarbonyl)benzyliden]-3-oxo-2-pentyl-1-cyclopenten-1-yl}vinyl]benzoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 639.7±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: 271.7±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 137.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 150596.03
ACD/KOC (pH 5.5): 176952.08
ACD/LogD (pH 7.4): 7.12
ACD/BCF (pH 7.4): 150596.03
ACD/KOC (pH 7.4): 176952.08
Polar Surface Area: 70 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 383.3±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.0005581
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00088115 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -9.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9929
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4561
   Biowin6 (MITI Non-Linear Model):   0.1271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7686
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 17.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  3.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9169 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   424.319977 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.889 Min
   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    :  3.236E+005
      Log Koc:  5.510 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.807E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.086  days   
  Kb Half-Life at pH 7:       2.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.177 (BCF = 1.504e+004)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.18E+008  hours   (9.085E+006 days)
    Half-Life from Model Lake : 2.379E+009  hours   (9.911E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000924        0.0628       1000       
   Water     1.97            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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