b-Ketoglutaric Acid C5H6O5 structure

Flashcard maker : Viola Marenco

Molecular Formula C5H6O5
Average mass 146.098 Da
Density 1.5±0.1 g/cm3
Boiling Point 408.4±30.0 °C at 760 mmHg
Flash Point 214.9±21.1 °C
Molar Refractivity 28.4±0.3 cm3
Polarizability 11.2±0.5 10-24cm3
Surface Tension 67.9±3.0 dyne/cm
Molar Volume 97.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      132 °C (Decomposes) Alfa Aesar
      122-126 °C Merck Millipore 3599, 820940
      136-139 °C / 133 mmHg Matrix Scientific
      132 °C (Decomposes) Alfa Aesar A13742
      136-139 °C / 133 mmHg Matrix Scientific 075619
      133 °C LabNetwork LN00173782
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29786]
    • Safety:

      20/21/22 Novochemy
      [NC-29786]
      20/21/36/37/39 Novochemy
      [NC-29786]
      26-37 Alfa Aesar A13742
      36/37/38 Alfa Aesar A13742
      GHS07; GHS09 Novochemy
      [NC-29786]
      H304; H332; H403 Novochemy
      [NC-29786]
      H315-H319-H335 Alfa Aesar A13742
      IRRITANT Matrix Scientific 075619
      P261; P262 Biosynth K-2480
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13742
      P332+P313; P305+P351+P338 Novochemy
      [NC-29786]
      R22 Novochemy
      [NC-29786]
      Warning Alfa Aesar A13742
      Warning Novochemy
      [NC-29786]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13742

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

Density: 1.5±0.1 g/cm3
Boiling Point: 408.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 214.9±21.1 °C
Index of Refraction: 1.494
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -5.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 97.4±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) = -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 323.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 117.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.09E-005 (Modified Grain method)
 MP (exp database): 138 dec deg C
 Subcooled liquid VP: 0.000563 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.74E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.862E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.31 (KowWin est)
 Log Kaw used: -12.951 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.641
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8302
 Biowin2 (Non-Linear Model) : 0.8541
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5830 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3859 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8564
 Biowin6 (MITI Non-Linear Model): 0.9063
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8697
 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): 0.0751 Pa (0.000563 mm Hg)
 Log Koa (Koawin est ): 10.641
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4E-005 
 Octanol/air (Koa) model: 0.0107 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00144 
 Mackay model : 0.00319 
 Octanol/air (Koa) model: 0.462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.0907 E-12 cm3/molecule-sec
 Half-Life = 5.116 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 61.390 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00231 (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]:
 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: -2.31 (estimated)

 Volatilization from Water:
 Henry LC: 2.74E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.583E+011 hours (1.076E+010 days)
 Half-Life from Model Lake : 2.818E+012 hours (1.174E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 9.68e-008 123 1000 
 Water 34.5 208 1000 
 Soil 65.5 416 1000 
 Sediment 0.0596 1.87e+003 0 
 Persistence Time: 387 hr




 

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