ChemSpider 2D Image | 4-(3-Oxo-3-phenyl-1-propen-1-yl)phenyl octanoate | C23H26O3

4-(3-Oxo-3-phenyl-1-propen-1-yl)phenyl octanoate

  • Molecular FormulaC23H26O3
  • Average mass350.451 Da
  • Monoisotopic mass350.188202 Da
  • ChemSpider ID3765391

More details:

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

4-(3-Oxo-3-phenyl-1-propen-1-yl)phenyl octanoate [ACD/IUPAC Name]
4-(3-Oxo-3-phenyl-1-propen-1-yl)phenyl-octanoat [German] [ACD/IUPAC Name]
Octanoate de 4-(3-oxo-3-phényl-1-propén-1-yl)phényle [French] [ACD/IUPAC Name]
Octanoic acid, 4-(3-oxo-3-phenyl-1-propen-1-yl)phenyl ester [ACD/Index Name]
331459-88-2 [RN]
4-(3-OXO-3-PHENYLPROP-1-EN-1-YL)PHENYL OCTANOATE
4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl octanoate
MFCD00169199 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 489.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 211.9±26.5 °C
Index of Refraction: 1.564
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 84316.09
ACD/KOC (pH 5.5): 116827.84
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 84316.09
ACD/KOC (pH 7.4): 116827.84
Polar Surface Area: 43 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 326.5±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  0.03117
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028494 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 :   1.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -6.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9982
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5142
   Biowin6 (MITI Non-Linear Model):   0.3595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4131
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.29E-005 Pa (4.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.622 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7325 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.3925 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.176 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.488E+004
      Log Koc:  4.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.580E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.192  days   
  Kb Half-Life at pH 7:     121.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.235 (BCF = 1717)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.164E+004  hours   (2985 days)
    Half-Life from Model Lake : 7.817E+005  hours   (3.257E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.15            6.33         1000       
   Water     5.81            360          1000       
   Soil      39.7            720          1000       
   Sediment  54.3            3.24e+003    0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


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