ChemSpider 2D Image | 2-Hydroxy-3-(octyloxy)propyl octanoate | C19H38O4

2-Hydroxy-3-(octyloxy)propyl octanoate

  • Molecular FormulaC19H38O4
  • Average mass330.503 Da
  • Monoisotopic mass330.277008 Da
  • ChemSpider ID330478

More details:

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

2-Hydroxy-3-(octyloxy)propyl octanoate [ACD/IUPAC Name]
2-Hydroxy-3-(octyloxy)propyl-octanoat [German] [ACD/IUPAC Name]
Octanoate de 2-hydroxy-3-(octyloxy)propyle [French] [ACD/IUPAC Name]
Octanoic acid, 2-hydroxy-3-(octyloxy)propyl ester [ACD/Index Name]

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

AIDS139174 [DBID]
AIDS-139174 [DBID]
NCI60_016521 [DBID]
NSC647557 [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: 431.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 138.2±18.1 °C
Index of Refraction: 1.456
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53489.63
ACD/KOC (pH 5.5): 84348.41
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53489.51
ACD/KOC (pH 7.4): 84348.22
Polar Surface Area: 56 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 349.9±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.82E-007 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):  0.5983
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-009  atm-m3/mole
   Group Method:   5.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -6.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7926
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3570  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2577  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9266
   Biowin6 (MITI Non-Linear Model):   0.9375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3128
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 12.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  0.314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5799 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307
      Log Koc:  2.487 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.486 (BCF = 305.9)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.858E+006  hours   (7.74E+004 days)
    Half-Life from Model Lake : 2.026E+007  hours   (8.444E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.0516          5.76         1000       
   Water     12.9            208          1000       
   Soil      64.3            416          1000       
   Sediment  22.7            1.87e+003    0          
     Persistence Time: 559 hr

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