ChemSpider 2D Image | [(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl decanoate | C16H30O4

[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl decanoate

  • Molecular FormulaC16H30O4
  • Average mass286.407 Da
  • Monoisotopic mass286.214417 Da
  • ChemSpider ID149996
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl decanoate [ACD/IUPAC Name]
[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl-decanoat [German] [ACD/IUPAC Name]
Décanoate de [(4R)-2,2-diméthyl-1,3-dioxolan-4-yl]méthyle [French] [ACD/IUPAC Name]
Decanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, (R)-
Decanoic acid, [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester [ACD/Index Name]
1,2-isopropylidene-3-decanoylglycerol
57416-00-9 [RN]
Ipococ9

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 350.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 148.4±22.4 °C
Index of Refraction: 1.443
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4676.83
ACD/KOC (pH 5.5): 14741.59
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4676.83
ACD/KOC (pH 7.4): 14741.59
Polar Surface Area: 45 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 298.8±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000253 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):  0.5822
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -4.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0152
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7525
   Biowin6 (MITI Non-Linear Model):   0.7148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2439
 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):  0.0337 Pa (0.000253 mm Hg)
  Log Koa (Koawin est  ): 9.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-005 
       Octanol/air (Koa) model:  0.000723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0032 
       Mackay model           :  0.00706 
       Octanol/air (Koa) model:  0.0547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8840 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.56
      Log Koc:  1.855 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.295  days   
  Kb Half-Life at pH 7:       3.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.270 (BCF = 186.1)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      827.4  hours   (34.48 days)
    Half-Life from Model Lake :       9169  hours   (382 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.592           8.89         1000       
   Water     16.3            360          1000       
   Soil      56.9            720          1000       
   Sediment  26.2            3.24e+003    0          
     Persistence Time: 622 hr




                    

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