ChemSpider 2D Image | Diethyl (methoxymethyl)malonate | C9H16O5

Diethyl (methoxymethyl)malonate

  • Molecular FormulaC9H16O5
  • Average mass204.220 Da
  • Monoisotopic mass204.099777 Da
  • ChemSpider ID9162550

More details:

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

(Méthoxyméthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (methoxymethyl)malonate [ACD/IUPAC Name]
Diethyl-(methoxymethyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(methoxymethyl)-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-(methoxymethyl)propanedioate
30379-04-5 [RN]
PROPANEDIOIC ACID, (METHOXYMETHYL)-, DIETHYL ESTER
Propanedioic acid, 2-(methoxymethyl)-, 1,3-diethyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 260.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 108.2±21.8 °C
Index of Refraction: 1.427
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.48
ACD/KOC (pH 5.5): 101.85
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.48
ACD/KOC (pH 7.4): 101.85
Polar Surface Area: 62 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 190.8±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.165  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.417e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.129E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0196  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0013  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8923
   Biowin6 (MITI Non-Linear Model):   0.9348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5959
 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):  20.4 Pa (0.153 mm Hg)
  Log Koa (Koawin est  ): 6.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-007 
       Octanol/air (Koa) model:  1.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  0.00015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8133 E-12 cm3/molecule-sec
      Half-Life =     0.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-006 (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 :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.34E+004  hours   (3058 days)
    Half-Life from Model Lake : 8.008E+005  hours   (3.337E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.238           21.7         1000       
   Water     38.1            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 553 hr

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