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Search term: MF = 'C_{29}H_{24}O_{4}'
ChemSpider 2D Image | 2-Methoxy-4-[(E)-2-phenylvinyl]phenyl (4-biphenylyloxy)acetate | C29H24O4

2-Methoxy-4-[(E)-2-phenylvinyl]phenyl (4-biphenylyloxy)acetate

  • Molecular FormulaC29H24O4
  • Average mass436.499 Da
  • Monoisotopic mass436.167450 Da
  • ChemSpider ID1268944

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-Biphénylyloxy)acétate de 2-méthoxy-4-[(E)-2-phénylvinyl]phényle [French] [ACD/IUPAC Name]
2-Methoxy-4-[(E)-2-phenylvinyl]phenyl (4-biphenylyloxy)acetate [ACD/IUPAC Name]
2-Methoxy-4-[(E)-2-phenylvinyl]phenyl (biphenyl-4-yloxy)acetate
2-Methoxy-4-[(E)-2-phenylvinyl]phenyl-(4-biphenylyloxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-([1,1'-biphenyl]-4-yloxy)-, 2-methoxy-4-[(E)-2-phenylethenyl]phenyl ester [ACD/Index Name]
[2-METHOXY-4-[(E)-2-PHENYLETHENYL]PHENYL] 2-(4-PHENYLPHENOXY)ACETATE
2-methoxy-4-[(E)-2-phenylethenyl]phenyl 2-(4-phenylphenoxy)acetate
4-((1E)-2-phenylvinyl)-2-methoxyphenyl 2-(4-phenylphenoxy)acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 258.2±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82680.89
ACD/KOC (pH 5.5): 115201.62
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82680.89
ACD/KOC (pH 7.4): 115201.62
Polar Surface Area: 45 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 368.0±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-012  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  0.001268
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.082e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -8.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2339
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3496
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0226
 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):  8.01E-008 Pa (6.01E-010 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  470 
   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 =  94.4285 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 102.0285 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.359 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.258 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.428E+006
      Log Koc:  6.646 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.715E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.182  hours  
  Kb Half-Life at pH 7:       2.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.526 (BCF = 3.357e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.909E+006  hours   (2.462E+005 days)
    Half-Life from Model Lake : 6.447E+007  hours   (2.686E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0175          1.21         1000       
   Water     2.03            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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