ChemSpider 2D Image | Diethyl dimethylmalonate | C9H16O4

Diethyl dimethylmalonate

  • Molecular FormulaC9H16O4
  • Average mass188.221 Da
  • Monoisotopic mass188.104858 Da
  • ChemSpider ID14641

More details:

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

1619-62-1 [RN]
216-582-6 [EINECS]
Diethyl dimethylmalonate [ACD/IUPAC Name]
Diethyl-dimethylmalonat [German] [ACD/IUPAC Name]
Diméthylmalonate de diéthyle [French] [ACD/IUPAC Name]
Malonic acid, dimethyl-, diethyl ester
MFCD00009128 [MDL number]
Propanedioic acid, 2,2-dimethyl-, 1,3-diethyl ester
Propanedioic acid, 2,2-dimethyl-, diethyl ester [ACD/Index Name]
PROPANEDIOIC ACID, DIMETHYL-, DIETHYL ESTER
More...

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

143901_ALDRICH [DBID]
AI3-28493 [DBID]
NSC28462 [DBID]
ZINC01646469 [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: 197.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.427
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.01
ACD/KOC (pH 5.5): 206.20
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.01
ACD/KOC (pH 7.4): 206.20
Polar Surface Area: 53 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 184.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.419  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30.4 deg C
    BP  (exp database):  197 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1554
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5481.8 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]:  6.678E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8224
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0077
   Biowin6 (MITI Non-Linear Model):   0.9651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5792
 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):  51.1 Pa (0.383 mm Hg)
  Log Koa (Koawin est  ): 6.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-008 
       Octanol/air (Koa) model:  2.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  2.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6579 E-12 cm3/molecule-sec
      Half-Life =     2.924 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.41E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15
      Log Koc:  1.176 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.661 (BCF = 4.577)
       log Kow used: 1.77 (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:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.59            70.2         1000       
   Water     32.9            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 437 hr

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