ChemSpider 2D Image | Diethyl (2,2-diethoxyethyl)malonate | C13H24O6

Diethyl (2,2-diethoxyethyl)malonate

  • Molecular FormulaC13H24O6
  • Average mass276.326 Da
  • Monoisotopic mass276.157288 Da
  • ChemSpider ID263464

More details:

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

(2,2-Diéthoxyéthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (2,2-diethoxyethyl)malonate [ACD/IUPAC Name]
Diethyl-(2,2-diethoxyethyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2,2-diethoxyethyl)-, diethyl ester [ACD/Index Name]
[21339-47-9] [RN]
1,3-diethyl 2-(2,2-diethoxyethyl)propanedioate
2-(2,2-diethoxyethyl)propanedioic acid diethyl ester
21339-47-9 [RN]
3,3-DIETHOXYPROPANE-1,1,-DICARBOXYLIC ACID DIETHYL ESTER
3,3-Diethoxypropane-1,1-dicarboxylic Acid Diethyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC170303 [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: 331.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 140.7±27.9 °C
    Index of Refraction: 1.438
    Molar Refractivity: 69.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.76
    ACD/KOC (pH 5.5): 450.33
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.76
    ACD/KOC (pH 7.4): 450.32
    Polar Surface Area: 71 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 263.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00303  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  610.9
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4154.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2696
   Biowin2 (Non-Linear Model)     :   0.5951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8875  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7278
   Biowin6 (MITI Non-Linear Model):   0.7776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1452
 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):  0.404 Pa (0.00303 mm Hg)
  Log Koa (Koawin est  ): 8.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-006 
       Octanol/air (Koa) model:  0.000187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000268 
       Mackay model           :  0.000594 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0460 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000431 (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 :  3.493E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.287  years  
  Kb Half-Life at pH 7:      62.873  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.598 (BCF = 3.964)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.199E+005  hours   (2.583E+004 days)
    Half-Life from Model Lake : 6.763E+006  hours   (2.818E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0308          9.86         1000       
   Water     26.9            360          1000       
   Soil      73              720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 661 hr

    Click to predict properties on the Chemicalize site


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