ChemSpider 2D Image | Methyl 3-(benzyloxy)-5-hydroxybenzoate | C15H14O4

Methyl 3-(benzyloxy)-5-hydroxybenzoate

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID5791298

More details:

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

3-(Benzyloxy)-5-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
54915-31-0 [RN]
Benzoic acid, 3-hydroxy-5-(phenylmethoxy)-, methyl ester [ACD/Index Name]
Methyl 3-(benzyloxy)-5-hydroxybenzoate [ACD/IUPAC Name]
Methyl-3-(benzyloxy)-5-hydroxybenzoat [German] [ACD/IUPAC Name]
[54915-31-0] [RN]
2-Iodo-3-methoxypyrazine [ACD/IUPAC Name]
3-Benzyloxy-5-hydroxy-benzoic acid methyl ester
3-Hydroxy-5-(phenylmethoxy)benzoic Acid Methyl Ester
3-hydroxy-5-phenylmethoxybenzoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-651/43284950 [DBID]
ZINC05046515 [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: 436.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 164.8±18.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 232.57
    ACD/KOC (pH 5.5): 1719.99
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 223.26
    ACD/KOC (pH 7.4): 1651.11
    Polar Surface Area: 56 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 210.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-007  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  47.33
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-011  atm-m3/mole
   Group Method:   2.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.403E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -9.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1746
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8258  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5574
   Biowin6 (MITI Non-Linear Model):   0.5456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6345
 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):  0.000856 Pa (6.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  2.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1944 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3595
      Log Koc:  3.556 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.546E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.039  days   
  Kb Half-Life at pH 7:       2.301  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.215 (BCF = 164)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.021E+007  hours   (1.675E+006 days)
    Half-Life from Model Lake : 4.387E+008  hours   (1.828E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.000462        2.78         1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 790 hr

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