ChemSpider 2D Image | Benzyl 4-(benzoyloxy)benzoate | C21H16O4

Benzyl 4-(benzoyloxy)benzoate

  • Molecular FormulaC21H16O4
  • Average mass332.349 Da
  • Monoisotopic mass332.104858 Da
  • ChemSpider ID641848

More details:

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

25479372 [Beilstein]
4-(Benzoyloxy)benzoate de benzyle [French] [ACD/IUPAC Name]
96682-10-9 [RN]
Benzoic acid, 4-(benzoyloxy)-, phenylmethyl ester [ACD/Index Name]
Benzyl 4-(benzoyloxy)benzoate [ACD/IUPAC Name]
Benzyl-4-(benzoyloxy)benzoat [German] [ACD/IUPAC Name]
phenylmethyl 4-(benzoyloxy)benzoate
RVOR DVO1R [WLN]
4-(Benzoyloxy)benzoic acid benzyl ester
4-Benzoyloxy-benzoic acid benzyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIK54GD6I2 [DBID]
UNII:AIK54GD6I2 [DBID]
UNII-AIK54GD6I2 [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: 492.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 249.9±22.4 °C
Index of Refraction: 1.610
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7817.35
ACD/KOC (pH 5.5): 21293.29
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7817.35
ACD/KOC (pH 7.4): 21293.29
Polar Surface Area: 53 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 271.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.02E-006 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):  0.9549
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1939
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7891  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8359  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4702
   Biowin6 (MITI Non-Linear Model):   0.3499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2728
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.035 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7670 E-12 cm3/molecule-sec
      Half-Life =     1.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.187E+004
      Log Koc:  4.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.741E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.235  days   
  Kb Half-Life at pH 7:      82.349  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.833 (BCF = 680.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+005  hours   (6668 days)
    Half-Life from Model Lake : 1.746E+006  hours   (7.275E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.139           29.3         1000       
   Water     15              360          1000       
   Soil      77.9            720          1000       
   Sediment  6.99            3.24e+003    0          
     Persistence Time: 799 hr

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