ChemSpider 2D Image | 1-[(2,2-Dimethylpropanoyl)oxy]-3-(2-phenylacetoxy)-2-propanyl octanoate | C24H36O6

1-[(2,2-Dimethylpropanoyl)oxy]-3-(2-phenylacetoxy)-2-propanyl octanoate

  • Molecular FormulaC24H36O6
  • Average mass420.539 Da
  • Monoisotopic mass420.251190 Da
  • ChemSpider ID330482

More details:

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

1-[(2,2-Dimethylpropanoyl)oxy]-3-(2-phenylacetoxy)-2-propanyl octanoate [ACD/IUPAC Name]
1-[(2,2-Dimethylpropanoyl)oxy]-3-(2-phenylacetoxy)-2-propanyl-octanoat [German] [ACD/IUPAC Name]
2-((2,2-Dimethylpropanoyl)oxy)-1-(((phenylacetyl)oxy)methyl)ethyl octanoate
Benzeneacetic acid, 3-(2,2-dimethyl-1-oxopropoxy)-2-[(1-oxooctyl)oxy]propyl ester [ACD/Index Name]
Octanoate de 1-[(2,2-diméthylpropanoyl)oxy]-3-(2-phénylacétoxy)-2-propanyle [French] [ACD/IUPAC Name]

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

AIDS139178 [DBID]
AIDS-139178 [DBID]
NCI60_016525 [DBID]
NSC647561 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 200.1±20.4 °C
Index of Refraction: 1.492
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 95810.88
ACD/KOC (pH 5.5): 128019.45
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 95810.88
ACD/KOC (pH 7.4): 128019.45
Polar Surface Area: 79 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 397.2±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  0.008129
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.598E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1771
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8915
   Biowin6 (MITI Non-Linear Model):   0.8821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0427
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000126 Pa (9.45E-007 mm Hg)
  Log Koa (Koawin est  ): 13.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  7.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7222 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.68E+005
      Log Koc:  5.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.011E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.009  days   
  Kb Half-Life at pH 7:     160.091  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.212 (BCF = 1.63e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.634E+005  hours   (2.764E+004 days)
    Half-Life from Model Lake : 7.237E+006  hours   (3.015E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.0118          13           1000       
   Water     2.4             900          1000       
   Soil      43.3            1.8e+003     1000       
   Sediment  54.3            8.1e+003     0          
     Persistence Time: 3.65e+003 hr

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