ChemSpider 2D Image | Benzyl 3-hydroxybenzoate | C14H12O3

Benzyl 3-hydroxybenzoate

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID9911024

More details:

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

3-Hydroxybenzoate de benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-hydroxy-, phenylmethyl ester [ACD/Index Name]
Benzyl 3-hydroxybenzoate [ACD/IUPAC Name]
Benzyl-3-hydroxybenzoat [German] [ACD/IUPAC Name]
3-Benzyloxycarbonyl-phenol
3-hydroxybenzoic acid benzyl ester
77513-40-7 [RN]
8-Methyl-1H-benzo[d][1,3]oxazin-2(4H)-one
BENZYL 3-HYDROXYBENZOATE|BENZYL 3-HYDROXYBENZOATE
benzyl3-hydroxybenzoate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 402.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 174.6±14.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 234.10
    ACD/KOC (pH 5.5): 1728.17
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.73
    ACD/KOC (pH 7.4): 1695.95
    Polar Surface Area: 47 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 186.5±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-006  (Modified Grain method)
    Subcooled liquid VP: 2.64E-005 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):  81.12
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   2.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0570
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7920  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4593
   Biowin6 (MITI Non-Linear Model):   0.4570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4406
 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):  0.00352 Pa (2.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0299 
       Mackay model           :  0.0638 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0116 E-12 cm3/molecule-sec
      Half-Life =     0.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5051
      Log Koc:  3.703 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.371E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.836  days   
  Kb Half-Life at pH 7:     338.363  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.152 (BCF = 142.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.082E+007  hours   (1.284E+006 days)
    Half-Life from Model Lake : 3.362E+008  hours   (1.401E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000513        18.3         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  1.07            3.24e+003    0          
     Persistence Time: 789 hr

    Click to predict properties on the Chemicalize site


    Advertisement