ChemSpider 2D Image | 2-Methyl-1,3-octanediyl diacetate | C13H24O4

2-Methyl-1,3-octanediyl diacetate

  • Molecular FormulaC13H24O4
  • Average mass244.327 Da
  • Monoisotopic mass244.167465 Da
  • ChemSpider ID96069

More details:

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

1,3-Octanediol, 2-methyl-, 1,3-diacetate
1,3-Octanediol, 2-methyl-, diacetate [ACD/Index Name]
266-812-4 [EINECS]
2-Methyl-1,3-octandiyl-diacetat [German] [ACD/IUPAC Name]
2-Methyl-1,3-octanediyl diacetate [ACD/IUPAC Name]
2-Methyloctane-1,3-diyl diacetate
67634-09-7 [RN]
Diacétate de 2-méthyl-1,3-octanediyle [French] [ACD/IUPAC Name]
1-(ACETYLOXY)-2-METHYLOCTAN-3-YL ACETATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 142.4±18.8 °C
Index of Refraction: 1.437
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.64
ACD/KOC (pH 5.5): 1613.39
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.64
ACD/KOC (pH 7.4): 1613.39
Polar Surface Area: 53 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 250.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0175  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.75
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-006  atm-m3/mole
   Group Method:   1.31E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.170E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -3.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0880
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2380  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2222  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8201
   Biowin6 (MITI Non-Linear Model):   0.9161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3420
 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):  2.32 Pa (0.0174 mm Hg)
  Log Koa (Koawin est  ): 7.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  7.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.000597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2760 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.8
      Log Koc:  2.243 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.868E-002  L/mol-sec
  Kb Half-Life at pH 8:     116.807  days   
  Kb Half-Life at pH 7:       3.198  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.146 (BCF = 139.8)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      700.2  hours   (29.17 days)
    Half-Life from Model Lake :       7770  hours   (323.7 days)

 Removal In Wastewater Treatment:
    Total removal:              18.49  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            16.8         1000       
   Water     23.7            360          1000       
   Soil      73.4            720          1000       
   Sediment  1.59            3.24e+003    0          
     Persistence Time: 485 hr

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