trans-Enol-oxalacetic acid C4H4O5 structure

Flashcard maker : Lily Taylor

C4H4O5 structure
Molecular Formula C4H4O5
Average mass 132.072 Da
Density 1.8±0.1 g/cm3
Boiling Point 400.5±45.0 °C at 760 mmHg
Flash Point 210.2±25.2 °C
Molar Refractivity 25.1±0.3 cm3
Polarizability 10.0±0.5 10-24cm3
Surface Tension 97.8±3.0 dyne/cm
Molar Volume 74.7±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.8±0.1 g/cm3
Boiling Point: 400.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 210.2±25.2 °C
Index of Refraction: 1.588
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 97.8±3.0 dyne/cm
Molar Volume: 74.7±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) = -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 342.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 121.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.37E-007 (Modified Grain method)
 Subcooled liquid VP: 8.41E-006 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): 6.228e+005
 log Kow used: -0.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.7162e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.67E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.614E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.52 (KowWin est)
 Log Kaw used: -10.166 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.646
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9888
 Biowin2 (Non-Linear Model) : 0.9717
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.7965 (days )
 Biowin4 (Primary Survey Model) : 4.5578 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8489
 Biowin6 (MITI Non-Linear Model): 0.8823
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2689
 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): 0.00112 Pa (8.41E-006 mm Hg)
 Log Koa (Koawin est ): 9.646
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00268 
 Octanol/air (Koa) model: 0.00109 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0881 
 Mackay model : 0.176 
 Octanol/air (Koa) model: 0.08 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.8253 E-12 cm3/molecule-sec
 Half-Life = 0.905 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.854 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): 0.132 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.52 (estimated)

 Volatilization from Water:
 Henry LC: 1.67E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.029E+008 hours (1.679E+007 days)
 Half-Life from Model Lake : 4.395E+009 hours (1.831E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.000205 19.1 1000 
 Water 26.7 55.9 1000 
 Soil 73.2 112 1000 
 Sediment 0.0344 503 0 
 Persistence Time: 123 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member