ChemSpider 2D Image | Dibenzyl 3-(benzyloxy)-2-hydroxypropyl phosphate | C24H27O6P

Dibenzyl 3-(benzyloxy)-2-hydroxypropyl phosphate

  • Molecular FormulaC24H27O6P
  • Average mass442.441 Da
  • Monoisotopic mass442.154510 Da
  • ChemSpider ID9662364

More details:

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

Dibenzyl 3-(benzyloxy)-2-hydroxypropyl phosphate [ACD/IUPAC Name]
Dibenzyl-3-(benzyloxy)-2-hydroxypropylphosphat [German] [ACD/IUPAC Name]
Phosphate de dibenzyle et de 3-(benzyloxy)-2-hydroxypropyle [French] [ACD/IUPAC Name]
Phosphoric acid, 2-hydroxy-3-(phenylmethoxy)propyl bis(phenylmethyl) ester [ACD/Index Name]
1-(benzyloxy)-3-{[bis(benzyloxy)phosphoryl]oxy}propan-2-ol
796874-60-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1366.45
ACD/KOC (pH 5.5): 6110.21
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1366.45
ACD/KOC (pH 7.4): 6110.20
Polar Surface Area: 84 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 357.2±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  9.95
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -14.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0465
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2825
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3258
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 17.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  9.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4978 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1014
      Log Koc:  3.006 

 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 = 0.334 (BCF = 2.159)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+013  hours   (5.188E+011 days)
    Half-Life from Model Lake : 1.358E+014  hours   (5.66E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       8.54e-007       2.58         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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