ChemSpider 2D Image | Ethyl 4,4-diethoxy-3-oxopentanoate | C11H20O5

Ethyl 4,4-diethoxy-3-oxopentanoate

  • Molecular FormulaC11H20O5
  • Average mass232.273 Da
  • Monoisotopic mass232.131073 Da
  • ChemSpider ID86551

More details:

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

4,4-Diethoxy-3-Oxo-Ethyl Ester Pentanoic Acid
4,4-Diéthoxy-3-oxopentanoate d'éthyle [French] [ACD/IUPAC Name]
6312-89-6 [RN]
Ethyl 4,4-diethoxy-3-oxopentanoate [ACD/IUPAC Name]
Ethyl-4,4-diethoxy-3-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 4,4-diethoxy-3-oxo-, ethyl ester [ACD/Index Name]
63980-09-6 [RN]
ETHYL 4,4-DIETHOXY-3-OXO-PENTANOATE
Valeric acid, 3,4-dioxo-, ethyl ester, 4-diethyl acetal

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

4Z7FQE2X7Z [DBID]
NSC 40580 [DBID]
NSC40580 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 303.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 134.1±11.7 °C
Index of Refraction: 1.435
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.52
ACD/KOC (pH 5.5): 323.48
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.49
ACD/KOC (pH 7.4): 322.94
Polar Surface Area: 62 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 223.5±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00216  (Modified Grain method)
    Subcooled liquid VP: 0.00514 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):  2137
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.089E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -7.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0607
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7524
   Biowin6 (MITI Non-Linear Model):   0.7465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4470
 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):  0.685 Pa (0.00514 mm Hg)
  Log Koa (Koawin est  ): 8.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-006 
       Octanol/air (Koa) model:  7.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000158 
       Mackay model           :  0.00035 
       Octanol/air (Koa) model:  0.00587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7560 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000254 (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 :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.329 (BCF = 2.132)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.013E+005  hours   (2.089E+004 days)
    Half-Life from Model Lake : 5.469E+006  hours   (2.279E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.021           17.4         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement