ChemSpider 2D Image | Ethyl 4,4-diethoxypentanoate | C11H22O4

Ethyl 4,4-diethoxypentanoate

  • Molecular FormulaC11H22O4
  • Average mass218.290 Da
  • Monoisotopic mass218.151810 Da
  • ChemSpider ID456236

More details:

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

4,4-Diéthoxypentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4,4-diethoxypentanoate [ACD/IUPAC Name]
Ethyl-4,4-diethoxypentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 4,4-diethoxy-, ethyl ester [ACD/Index Name]
92557-39-6 [RN]
ETHYL LEVULINATE DIETHYL ACETAL
Levulinic acid, ethyl ester, diethyl acetal

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

Density: 1.0±0.1 g/cm3
Boiling Point: 265.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 108.6±24.6 °C
Index of Refraction: 1.428
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.62
ACD/KOC (pH 5.5): 440.01
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.62
ACD/KOC (pH 7.4): 440.01
Polar Surface Area: 45 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 226.4±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0247  (Modified Grain method)
    Subcooled liquid VP: 0.0278 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):  120.6
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  882.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.883E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -4.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0608
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7257
   Biowin6 (MITI Non-Linear Model):   0.7465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0291
 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):  3.71 Pa (0.0278 mm Hg)
  Log Koa (Koawin est  ): 7.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-007 
       Octanol/air (Koa) model:  7.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-005 
       Mackay model           :  6.47E-005 
       Octanol/air (Koa) model:  0.000566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8615 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.522 (BCF = 33.28)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1314  hours   (54.76 days)
    Half-Life from Model Lake : 1.446E+004  hours   (602.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.89  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.496           13.6         1000       
   Water     19.6            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.35            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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