ChemSpider 2D Image | Diethyl ethylmalonate | C9H16O4

Diethyl ethylmalonate

  • Molecular FormulaC9H16O4
  • Average mass188.221 Da
  • Monoisotopic mass188.104858 Da
  • ChemSpider ID8291

More details:

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

1,3-diethyl 2-ethylpropanedioate
133-13-1 [RN]
205-093-3 [EINECS]
Diethyl 2-ethylmalonate
Diethyl ethyl malonate
Diethyl ethylmalonate [ACD/IUPAC Name]
Diethyl-ethylmalonat [German] [ACD/IUPAC Name]
Éthylmalonate de diéthyle [French] [ACD/IUPAC Name]
Malonic acid, ethyl-, diethyl ester
Malonic acid, ethyl-, diethyl ester (8CI)
More...

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

69G92OYR3M [DBID]
AI3-19481 [DBID]
D95204_ALDRICH [DBID]
NSC 8706 [DBID]
NSC8706 [DBID]
UNII:69G92OYR3M [DBID]
ZINC01648192 [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: 211.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 88.3±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.51
ACD/KOC (pH 5.5): 174.46
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.51
ACD/KOC (pH 7.4): 174.46
Polar Surface Area: 53 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 184.4±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.241  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  208 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1443
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3732.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.136E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0636  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0341  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9384
   Biowin6 (MITI Non-Linear Model):   0.9620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8532
 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):  29.6 Pa (0.222 mm Hg)
  Log Koa (Koawin est  ): 6.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  2.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-006 
       Mackay model           :  8.11E-006 
       Octanol/air (Koa) model:  2.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8688 E-12 cm3/molecule-sec
      Half-Life =     2.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.28
      Log Koc:  1.285 

 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 = 0.690 (BCF = 4.893)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      619.3  hours   (25.8 days)
    Half-Life from Model Lake :       6871  hours   (286.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            52.7         1000       
   Water     32.8            360          1000       
   Soil      64              720          1000       
   Sediment  0.0954          3.24e+003    0          
     Persistence Time: 434 hr

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