ChemSpider 2D Image | Dioctyl 3,3'-[1,2-ethanediylbis(oxy)]dipropanoate | C24H46O6

Dioctyl 3,3'-[1,2-ethanediylbis(oxy)]dipropanoate

  • Molecular FormulaC24H46O6
  • Average mass430.618 Da
  • Monoisotopic mass430.329437 Da
  • ChemSpider ID192225

More details:

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

3,3'-[1,2-Éthanediylbis(oxy)]dipropanoate de dioctyle [French] [ACD/IUPAC Name]
Dioctyl 3,3'-[1,2-ethanediylbis(oxy)]dipropanoate [ACD/IUPAC Name]
Dioctyl-3,3'-[1,2-ethandiylbis(oxy)]dipropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3,3'-[1,2-ethanediylbis(oxy)]bis-, dioctyl ester [ACD/Index Name]
23350-04-1 [RN]
26479-97-0 [RN]
DIOCTYL 3,3'-[ETHANE-1,2-DIYLBIS(OXY)]DIPROPANOATE

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

NSC6382 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 499.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 208.6±23.2 °C
Index of Refraction: 1.454
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 7.46
ACD/BCF (pH 5.5): 275734.56
ACD/KOC (pH 5.5): 272821.00
ACD/LogD (pH 7.4): 7.46
ACD/BCF (pH 7.4): 275734.56
ACD/KOC (pH 7.4): 272821.00
Polar Surface Area: 71 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 444.4±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  0.00352
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-009  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -6.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4130
   Biowin2 (Non-Linear Model)     :   0.8678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1073  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1106
   Biowin6 (MITI Non-Linear Model):   0.9677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3905
 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):  0.000113 Pa (8.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  4.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4969 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1969
      Log Koc:  3.294 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.898E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.004  days   
  Kb Half-Life at pH 7:       3.724  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.983 (BCF = 962)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.595E+007  hours   (1.498E+006 days)
    Half-Life from Model Lake : 3.921E+008  hours   (1.634E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.000602        5.08         1000       
   Water     3.78            360          1000       
   Soil      42.4            720          1000       
   Sediment  53.8            3.24e+003    0          
     Persistence Time: 1.55e+003 hr

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