ChemSpider 2D Image | 4-Formylphenyl benzoate | C14H10O3

4-Formylphenyl benzoate

  • Molecular FormulaC14H10O3
  • Average mass226.227 Da
  • Monoisotopic mass226.062988 Da
  • ChemSpider ID191289

More details:

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

4-Formylphenyl benzoate [ACD/IUPAC Name]
4-Formylphenyl-benzoat [German] [ACD/IUPAC Name]
5339-06-0 [RN]
Benzaldehyde, 4-(benzoyloxy)- [ACD/Index Name]
Benzoate de 4-formylphényle [French] [ACD/IUPAC Name]
Benzoic acid 4-formyl-phenyl ester
(4-formylphenyl) benzoate
(4-formylphenyl)benzoate
[5339-06-0] [RN]
4-FORMYLPHENYL BENZOATE|4-FORMYLPHENYL BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00132510 [DBID]
CBDivE_002801 [DBID]
MFCD00446988 [DBID]
NSC3463 [DBID]
ZINC00041171 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 380.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 170.5±23.2 °C
    Index of Refraction: 1.618
    Molar Refractivity: 64.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.18
    ACD/KOC (pH 5.5): 1072.37
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.18
    ACD/KOC (pH 7.4): 1072.37
    Polar Surface Area: 43 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 184.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000136 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):  139.6
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.542E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -5.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2267
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8682
   Biowin6 (MITI Non-Linear Model):   0.9060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4898
 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):  0.0181 Pa (0.000136 mm Hg)
  Log Koa (Koawin est  ): 8.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00594 
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.00856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3819 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  333.9
      Log Koc:  2.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.448E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.541  days   
  Kb Half-Life at pH 7:      55.409  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.427 (BCF = 26.72)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.752E+004  hours   (1147 days)
    Half-Life from Model Lake : 3.004E+005  hours   (1.251E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.376           13.2         1000       
   Water     20.3            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 629 hr

    Click to predict properties on the Chemicalize site


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