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ChemSpider 2D Image | 3,5-Dibenzyloxybenzyl alcohol | C21H20O3

3,5-Dibenzyloxybenzyl alcohol

  • Molecular FormulaC21H20O3
  • Average mass320.382 Da
  • Monoisotopic mass320.141235 Da
  • ChemSpider ID488104

More details:

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

[3,5-Bis(benzyloxy)phenyl]methanol [ACD/IUPAC Name]
[3,5-Bis(benzyloxy)phenyl]methanol [German] [ACD/IUPAC Name]
[3,5-Bis(benzyloxy)phényl]méthanol [French] [ACD/IUPAC Name]
24131-31-5 [RN]
3,5-dibenzyloxy benzyl alcohol
3,5-Dibenzyloxybenzyl alcohol
Benzenemethanol, 3,5-bis(phenylmethoxy)- [ACD/Index Name]
Benzyl alcohol, 3,5-dibenzyloxy-
MFCD01863236 [MDL number]
(3,5-bis(benzyloxy)phenyl)methanol
More...

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

519200_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00004641 [DBID]
ZINC00403384 [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: 509.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.2±28.7 °C
Index of Refraction: 1.614
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 586.74
ACD/KOC (pH 5.5): 3336.23
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 586.74
ACD/KOC (pH 7.4): 3336.23
Polar Surface Area: 39 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 272.7±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 3.71E-009 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):  3.204
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-012  atm-m3/mole
   Group Method:   5.11E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -9.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2737
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2503
   Biowin6 (MITI Non-Linear Model):   0.1317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4986
 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):  4.95E-007 Pa (3.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06 
       Octanol/air (Koa) model:  54.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.8038 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.284E+004
      Log Koc:  4.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.233 (BCF = 170.9)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.051E+008  hours   (8.545E+006 days)
    Half-Life from Model Lake : 2.237E+009  hours   (9.322E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00795         1.19         1000       
   Water     10.4            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  11              8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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