Diisopropyl malonate C9H16O4 structure

C9H16O4 structure
Molecular Formula C9H16O4
Average mass 188.221 Da
Density 1.0±0.1 g/cm3
Boiling Point 207.0±8.0 °C at 760 mmHg
Flash Point 89.4±16.9 °C
Molar Refractivity 47.2±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 30.5±3.0 dyne/cm
Molar Volume 184.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1122 (estimated with error: 47) NIST Spectra mainlib_232140, replib_186759
    • Retention Index (Normal Alkane):

      1108 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 13195647; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1111 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 13195647; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1113 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 13195647; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1115 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 13195647; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1116 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 13195647; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 89.4±16.9 °C
Index of Refraction: 1.425
Molar Refractivity: 47.2±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): 1.68
ACD/BCF (pH 5.5): 11.17
ACD/KOC (pH 5.5): 195.83
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.17
ACD/KOC (pH 7.4): 195.83
Polar Surface Area: 53 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 184.8±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) = 1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 182.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -82.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.845 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1667
 log Kow used: 1.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6255.3 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]: 1.255E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.73 (KowWin est)
 Log Kaw used: -4.275 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.005
 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) : 0.7894
 Biowin6 (MITI Non-Linear Model): 0.9082
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5558
 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): 103 Pa (0.769 mm Hg)
 Log Koa (Koawin est ): 6.005
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.93E-008 
 Octanol/air (Koa) model: 2.48E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.06E-006 
 Mackay model : 2.34E-006 
 Octanol/air (Koa) model: 1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.9669 E-12 cm3/molecule-sec
 Half-Life = 1.535 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.423 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.7E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.13
 Log Koc: 1.150 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.722E+000 L/mol-sec
 Kb Half-Life at pH 8: 2.155 days 
 Kb Half-Life at pH 7: 21.550 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.633 (BCF = 4.295)
 log Kow used: 1.73 (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: 2.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 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 2.66 36.8 1000 
 Water 34 360 1000 
 Soil 63.2 720 1000 
 Sediment 0.0936 3.24e+003 0 
 Persistence Time: 422 hr




 

Click to predict properties on the Chemicalize site