ChemSpider 2D Image | 1,3-Diacetoxy-2-propanyl octanoate | C15H26O6

1,3-Diacetoxy-2-propanyl octanoate

  • Molecular FormulaC15H26O6
  • Average mass302.363 Da
  • Monoisotopic mass302.172943 Da
  • ChemSpider ID104338

More details:

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

1,3-Diacetoxy-2-propanyl octanoate [ACD/IUPAC Name]
1,3-Diacetoxy-2-propanyl-octanoat [German] [ACD/IUPAC Name]
1,3-Diacetoxypropan-2-yl octanoate
2-(Acetoxy)-1-((acetoxy)methyl)ethyl octanoate
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl octanoate
275-074-2 [EINECS]
70969-71-0 [RN]
Octanoate de 1,3-diacétoxy-2-propanyle [French] [ACD/IUPAC Name]
Octanoic acid, 2-(acetyloxy)-1-((acetyloxy)methyl)ethyl ester
Octanoic acid, 2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl ester [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 340.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 143.4±18.8 °C
Index of Refraction: 1.448
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 328.49
ACD/KOC (pH 5.5): 2202.58
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 328.49
ACD/KOC (pH 7.4): 2202.58
Polar Surface Area: 79 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 287.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000382  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.74
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-009  atm-m3/mole
   Group Method:   4.06E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.567E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -6.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2346
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2499  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3674  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1897
   Biowin6 (MITI Non-Linear Model):   0.9893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8373
 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):  0.0509 Pa (0.000382 mm Hg)
  Log Koa (Koawin est  ): 9.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-005 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00212 
       Mackay model           :  0.00469 
       Octanol/air (Koa) model:  0.0928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7810 E-12 cm3/molecule-sec
      Half-Life =     0.678 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1982
      Log Koc:  3.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.735E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.987  days   
  Kb Half-Life at pH 7:     139.874  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.848 (BCF = 70.53)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.508E+006  hours   (1.045E+005 days)
    Half-Life from Model Lake : 2.736E+007  hours   (1.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00706         16.3         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.497           3.24e+003    0          
     Persistence Time: 779 hr

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