ChemSpider 2D Image | Methyl 3,5-Dibenzyloxy Benzoate | C22H20O4

Methyl 3,5-Dibenzyloxy Benzoate

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID2015429

More details:

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

2732-96-9 [RN]
3,5-Bis(benzyloxy)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(phenylmethoxy)-, methyl ester [ACD/Index Name]
Methyl 3,5-bis(benzyloxy)benzoate [ACD/IUPAC Name]
Methyl 3,5-Dibenzyloxy Benzoate
Methyl-3,5-bis(benzyloxy)benzoat [German] [ACD/IUPAC Name]
MFCD02728721 [MDL number]
[58605-10-0] [RN]
3,5-bis(phenylmethoxy)benzoic acid methyl ester
3,5-Dibenzyloxybenzoic acid methyl ester
More...

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

CCRIS 4693 [DBID]
ZINC04262522 [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: 506.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 221.6±27.4 °C
Index of Refraction: 1.592
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7182.30
ACD/KOC (pH 5.5): 20040.30
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7182.30
ACD/KOC (pH 7.4): 20040.30
Polar Surface Area: 45 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 296.7±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  0.1532
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-010  atm-m3/mole
   Group Method:   1.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.159E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -7.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2759
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4057
   Biowin6 (MITI Non-Linear Model):   0.2481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4655
 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):  6.01E-005 Pa (4.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7567 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.356E+004
      Log Koc:  4.803 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.483E-002  L/mol-sec
  Kb Half-Life at pH 8:     123.732  days   
  Kb Half-Life at pH 7:       3.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.462 (BCF = 2899)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.492E+005  hours   (2.288E+004 days)
    Half-Life from Model Lake : 5.991E+006  hours   (2.496E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0237          3.48         1000       
   Water     6.49            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  34.9            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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