Ethyl 2-oxobutanoate C6H10O3 structure

C6H10O3 structure
Molecular Formula C6H10O3
Average mass 130.142 Da
Density 1.0±0.1 g/cm3
Boiling Point 162.0±0.0 °C at 760 mmHg
Flash Point 61.2±15.9 °C
Molar Refractivity 31.7±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 128.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-41309]
    • Safety:

      10 Alfa Aesar H53413
      16 Alfa Aesar H53413
      20/21/36/37/39 Novochemy
      [NC-41309]
      36/37/38 Novochemy
      [NC-41309]
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar H53413
      GHS02; GHS07; GHS09 Novochemy
      [NC-41309]
      H332; H403 Novochemy
      [NC-41309]
      IRRITANT Matrix Scientific 064375
      P332+P313; P305+P351+P338 Novochemy
      [NC-41309]
      Warning Novochemy
      [NC-41309]
      Xn Novochemy
      [NC-41309]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 162.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 61.2±15.9 °C
Index of Refraction: 1.408
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.39
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 65.39
Polar Surface Area: 43 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 128.2±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) = 0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -19.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.63 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.737e+004
 log Kow used: 0.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.195E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.03 (KowWin est)
 Log Kaw used: -4.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.329
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8598
 Biowin2 (Non-Linear Model) : 0.9947
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0518 (weeks )
 Biowin4 (Primary Survey Model) : 3.8889 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7683
 Biowin6 (MITI Non-Linear Model): 0.8921
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9008
 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): 199 Pa (1.49 mm Hg)
 Log Koa (Koawin est ): 4.329
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51E-008 
 Octanol/air (Koa) model: 5.24E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.45E-007 
 Mackay model : 1.21E-006 
 Octanol/air (Koa) model: 4.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.8926 E-12 cm3/molecule-sec
 Half-Life = 3.698 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 44.373 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.77E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.929
 Log Koc: 0.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.03 (estimated)

 Volatilization from Water:
 Henry LC: 1.23E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 544.2 hours (22.67 days)
 Half-Life from Model Lake : 6032 hours (251.3 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 4.74 88.8 1000 
 Water 44.9 360 1000 
 Soil 50.3 720 1000 
 Sediment 0.0829 3.24e+003 0 
 Persistence Time: 379 hr




 

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