Diethyl methylenemalonate C8H12O4 structure

Flashcard maker : Bernice Cooper

Molecular FormulaC8H12O4
Average mass172.178 Da
Density1.1±0.1 g/cm3
Boiling Point174.4±13.0 °C at 760 mmHg
Flash Point73.0±18.2 °C
Molar Refractivity42.2±0.3 cm3
Polarizability16.7±0.5 10-24cm3
Surface Tension31.6±3.0 dyne/cm
Molar Volume162.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-41386]
    • Safety:

      20/21/22 Novochemy
      [NC-41386]
      20/21/36/37/39 Novochemy
      [NC-41386]
      GHS07; GHS09 Novochemy
      [NC-41386]
      H332; H403 Novochemy
      [NC-41386]
      P332+P313; P305+P351+P338 Novochemy
      [NC-41386]
      Warning Novochemy
      [NC-41386]
      Xn Novochemy
      [NC-41386]

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 174.4±13.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 73.0±18.2 °C
Index of Refraction: 1.433
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.21
ACD/KOC (pH 5.5): 196.26
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.21
ACD/KOC (pH 7.4): 196.26
Polar Surface Area: 53 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 162.4±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) = 1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 179.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.976 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4597
 log Kow used: 1.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11930 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.44E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.810E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.31 (KowWin est)
 Log Kaw used: -5.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.311
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0139
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0991 (weeks )
 Biowin4 (Primary Survey Model) : 4.0572 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9994
 Biowin6 (MITI Non-Linear Model): 0.9678
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9256
 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): 118 Pa (0.887 mm Hg)
 Log Koa (Koawin est ): 6.311
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.54E-008 
 Octanol/air (Koa) model: 5.02E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.16E-007 
 Mackay model : 2.03E-006 
 Octanol/air (Koa) model: 4.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.6199 E-12 cm3/molecule-sec
 Half-Life = 1.112 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.342 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.47E-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 : 6.427E-003 L/mol-sec
 Kb Half-Life at pH 8: 3.417 years 
 Kb Half-Life at pH 7: 34.171 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.306 (BCF = 2.024)
 log Kow used: 1.31 (estimated)

 Volatilization from Water:
 Henry LC: 2.44E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3150 hours (131.2 days)
 Half-Life from Model Lake : 3.447E+004 hours (1436 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.61 22.8 1000 
 Water 37.8 360 1000 
 Soil 60.6 720 1000 
 Sediment 0.0824 3.24e+003 0 
 Persistence Time: 428 hr




 

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