ChemSpider 2D Image | Benzyl myristate | C21H34O2

Benzyl myristate

  • Molecular FormulaC21H34O2
  • Average mass318.493 Da
  • Monoisotopic mass318.255890 Da
  • ChemSpider ID2283665

More details:

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

250-493-3 [EINECS]
31161-71-4 [RN]
Benzyl myristate [ACD/IUPAC Name]
Benzylmyristat [German] [ACD/IUPAC Name]
Myristate de benzyle [French] [ACD/IUPAC Name]
Tetradecanoic acid, phenylmethyl ester [ACD/Index Name]
BENZYL LAURATE/MYRISTATE/PALMITATE
benzyl tetradecanoate
C(CCCCCCCCCCCCC)(=O)OCC1=CC=CC=C1
EINECS 250-493-3
More...

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

93YQ04RQ2N [DBID]
UNII:93YQ04RQ2N [DBID]
UNII-93YQ04RQ2N [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 404.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 107.2±18.5 °C
Index of Refraction: 1.487
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 8.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1235579.75
ACD/LogD (pH 7.4): 8.67
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1235579.75
Polar Surface Area: 26 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 340.3±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-005  (Modified Grain method)
    MP  (exp database):  20.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001481
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00064016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-004  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.924E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -1.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0066
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9559  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6871
   Biowin6 (MITI Non-Linear Model):   0.8064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6562
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.0956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1422 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.171E+005
      Log Koc:  5.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.539E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.097  days   
  Kb Half-Life at pH 7:       2.302  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.975 (BCF = 94.51)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       12.8  hours
    Half-Life from Model Lake :      289.2  hours   (12.05 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.382           11.6         1000       
   Water     3.79            360          1000       
   Soil      28              720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement