ChemSpider 2D Image | PROPYLENEGLYCOLDIOCTANOATE | C19H36O4

PROPYLENEGLYCOLDIOCTANOATE

  • Molecular FormulaC19H36O4
  • Average mass328.487 Da
  • Monoisotopic mass328.261353 Da
  • ChemSpider ID85141

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

1,2-Propandiyl-dioctanoat [German] [ACD/IUPAC Name]
1,2-Propanediol dioctanoate
1,2-Propanediyl dioctanoate [ACD/IUPAC Name]
230-962-9 [EINECS]
56519-71-2 [RN]
7384-98-7 [RN]
Dioctanoate de 1,2-propanediyle [French] [ACD/IUPAC Name]
Octanoic acid, 1-methyl-1,2-ethanediyl ester [ACD/Index Name]
Propylene glycol dicaprylate
PROPYLENEGLYCOLDIOCTANOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

581437HWX2 [DBID]
UNII:581437HWX2 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 397.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 184.3±18.8 °C
    Index of Refraction: 1.448
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 6.81
    ACD/BCF (pH 5.5): 88668.66
    ACD/KOC (pH 5.5): 121113.71
    ACD/LogD (pH 7.4): 6.81
    ACD/BCF (pH 7.4): 88668.66
    ACD/KOC (pH 7.4): 121113.71
    Polar Surface Area: 53 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 32.6±3.0 dyne/cm
    Molar Volume: 349.5±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01534
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-005  atm-m3/mole
   Group Method:   8.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -3.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1564
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3503  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3699  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0153
   Biowin6 (MITI Non-Linear Model):   0.9700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4776
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 9.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4722 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8043
      Log Koc:  3.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.126E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.725  days   
  Kb Half-Life at pH 7:       2.703  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.971 (BCF = 935.4)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      124.1  hours   (5.171 days)
    Half-Life from Model Lake :       1506  hours   (62.74 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.801           12.5         1000       
   Water     6.87            208          1000       
   Soil      32.1            416          1000       
   Sediment  60.3            1.87e+003    0          
     Persistence Time: 629 hr

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