ChemSpider 2D Image | 3-(Benzyloxy)-2-[(propionyloxy)methoxy]propyl propionate | C17H24O6

3-(Benzyloxy)-2-[(propionyloxy)methoxy]propyl propionate

  • Molecular FormulaC17H24O6
  • Average mass324.369 Da
  • Monoisotopic mass324.157288 Da
  • ChemSpider ID8037737

More details:

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

1-Propanol, 2-[(1-oxopropoxy)methoxy]-3-(phenylmethoxy)-, propanoate [ACD/Index Name]
3-(Benzyloxy)-2-[(propionyloxy)methoxy]propyl propionate [ACD/IUPAC Name]
3-(Benzyloxy)-2-[(propionyloxy)methoxy]propylpropionat [German] [ACD/IUPAC Name]
Propionate de 3-(benzyloxy)-2-[(propionyloxy)méthoxy]propyle [French] [ACD/IUPAC Name]
[3-phenylmethoxy-2-(propanoyloxymethoxy)propyl] propanoate
194204-51-8 [RN]
1-Propanol, 2-[(1-oxopropoxy)methoxy]-3-(phenylmethoxy)-,propanoate
3-(Benzyloxy)-2-((propionyloxy)methoxy)propyl propionate
diproprionate
MFCD28900002

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

Density: 1.1±0.1 g/cm3
Boiling Point: 415.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 180.1±28.8 °C
Index of Refraction: 1.493
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.46
ACD/KOC (pH 5.5): 1022.59
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.46
ACD/KOC (pH 7.4): 1022.59
Polar Surface Area: 71 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 290.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    Subcooled liquid VP: 5.24E-005 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):  179.3
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  705.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-011  atm-m3/mole
   Group Method:   2.28E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -9.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3748
   Biowin2 (Non-Linear Model)     :   0.8178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8231  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6202
   Biowin6 (MITI Non-Linear Model):   0.5992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2039
 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):  0.00699 Pa (5.24E-005 mm Hg)
  Log Koa (Koawin est  ): 11.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.0401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3215 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.49
      Log Koc:  1.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.330E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.409  days   
  Kb Half-Life at pH 7:      24.088  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.826 (BCF = 6.694)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.625E+008  hours   (1.927E+007 days)
    Half-Life from Model Lake : 5.045E+009  hours   (2.102E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       4.47e-005       5.42         1000       
   Water     23              360          1000       
   Soil      76.9            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 707 hr

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