ChemSpider 2D Image | 2-Oxiranylmethyl 7,7-dimethyloctanoate | C13H24O3

2-Oxiranylmethyl 7,7-dimethyloctanoate

  • Molecular FormulaC13H24O3
  • Average mass228.328 Da
  • Monoisotopic mass228.172546 Da
  • ChemSpider ID83404

More details:

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

Glycidyl neodecanoate
2-Oxiranylmethyl 7,7-dimethyloctanoate [ACD/IUPAC Name]
2-Oxiranylmethyl-7,7-dimethyloctanoat [German] [ACD/IUPAC Name]
7,7-Diméthyloctanoate de 2-oxiranylméthyle [French] [ACD/IUPAC Name]
Octanoic acid, 7,7-dimethyl-, oxiranylmethyl ester [ACD/Index Name]
(Oxiran-2-yl)methyl 7,7-dimethyloctanoate
113923-29-8 [RN]
1621678-70-3 [RN]
2,3-Epoxypropyl neodecanoate
62563-47-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 292.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 117.8±4.7 °C
Index of Refraction: 1.456
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 629.24
ACD/KOC (pH 5.5): 3507.48
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 629.24
ACD/KOC (pH 7.4): 3507.48
Polar Surface Area: 39 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 233.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00511  (Modified Grain method)
    Subcooled liquid VP: 0.00844 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):  20.25
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-006  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.581E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -3.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2817
   Biowin2 (Non-Linear Model)     :   0.2130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7756
   Biowin6 (MITI Non-Linear Model):   0.8044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2531
 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):  1.13 Pa (0.00844 mm Hg)
  Log Koa (Koawin est  ): 7.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-006 
       Octanol/air (Koa) model:  8.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.63E-005 
       Mackay model           :  0.000213 
       Octanol/air (Koa) model:  0.000703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8465 E-12 cm3/molecule-sec
      Half-Life =     1.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.5
      Log Koc:  2.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.365E-001  L/mol-sec
  Kb Half-Life at pH 8:      58.774  days   
  Kb Half-Life at pH 7:       1.609  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.214E-004  L/mol-sec
  Ka Half-Life at pH 7:     992.160  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.172 (BCF = 148.8)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      242.6  hours   (10.11 days)
    Half-Life from Model Lake :       2773  hours   (115.6 days)

 Removal In Wastewater Treatment:
    Total removal:              19.56  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.15  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.891           29           1000       
   Water     17.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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