ChemSpider 2D Image | Methyl 4-(benzyloxy)-3,5-dihydroxybenzoate | C15H14O5

Methyl 4-(benzyloxy)-3,5-dihydroxybenzoate

  • Molecular FormulaC15H14O5
  • Average mass274.269 Da
  • Monoisotopic mass274.084137 Da
  • ChemSpider ID609241

More details:

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

4-(Benzyloxy)-3,5-dihydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dihydroxy-4-(phenylmethoxy)-, methyl ester [ACD/Index Name]
Methyl 4-(benzyloxy)-3,5-dihydroxybenzoate [ACD/IUPAC Name]
Methyl-4-(benzyloxy)-3,5-dihydroxybenzoat [German] [ACD/IUPAC Name]
3,5-dihydroxy-4-(phenylmethoxy)benzoic acid methyl ester
4-Benzyloxy-3,5-dihydroxy-benzoic acid methyl ester
91925-82-5 [RN]
methyl 3,5-dihydroxy-4-(phenylmethoxy)benzoate
METHYL 3,5-DIHYDROXY-4-PHENYLMETHOXYBENZOATE
MFCD01571489

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

A1977/0083184 [DBID]
EU-0052078 [DBID]
MLS000085769 [DBID]
SMR000020898 [DBID]
ZINC00077441 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 188.1±20.8 °C
Index of Refraction: 1.616
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.26
ACD/KOC (pH 5.5): 994.47
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 91.75
ACD/KOC (pH 7.4): 842.85
Polar Surface Area: 76 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 208.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  154
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-015  atm-m3/mole
   Group Method:   2.87E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2828
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8099  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8424  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5658
   Biowin6 (MITI Non-Linear Model):   0.5223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8107
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 15.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.0234 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6068
      Log Koc:  3.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.595E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.377  years  
  Kb Half-Life at pH 7:      13.769  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.148 (BCF = 14.07)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.379E+011  hours   (1.408E+010 days)
    Half-Life from Model Lake : 3.686E+012  hours   (1.536E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       3.49e-007       2.14         1000       
   Water     19.3            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 746 hr

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