ChemSpider 2D Image | 4-(Benzyloxy)phenyl laurate | C25H34O3

4-(Benzyloxy)phenyl laurate

  • Molecular FormulaC25H34O3
  • Average mass382.536 Da
  • Monoisotopic mass382.250793 Da
  • ChemSpider ID210835

More details:

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

4-(Benzyloxy)phenyl laurate [ACD/IUPAC Name]
4-(Benzyloxy)phenyllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, 4-(phenylmethoxy)phenyl ester [ACD/Index Name]
Laurate de 4-(benzyloxy)phényle [French] [ACD/IUPAC Name]
4-(BENZYLOXY)PHENYL DODECANOATE
6638-98-8 [RN]
764-43-2 [RN]

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

NSC48485 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 497.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 215.2±18.6 °C
    Index of Refraction: 1.523
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 8.45
    ACD/LogD (pH 5.5): 8.84
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1539184.50
    ACD/LogD (pH 7.4): 8.84
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1539184.50
    Polar Surface Area: 36 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 376.8±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  0.000327
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4263e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -3.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1080
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7562  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6259
   Biowin6 (MITI Non-Linear Model):   0.6276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4005
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 11.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3141 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.905E+005
      Log Koc:  5.996 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.429E-002  L/mol-sec
  Kb Half-Life at pH 8:      95.166  days   
  Kb Half-Life at pH 7:       2.606  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.543 (BCF = 34.94)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      219.7  hours   (9.154 days)
    Half-Life from Model Lake :       2561  hours   (106.7 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.182           6.53         1000       
   Water     3.63            360          1000       
   Soil      30.6            720          1000       
   Sediment  65.6            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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