Acetolactone C2H2O2 structure – Flashcards

Flashcard maker : Isabella Parker

Molecular Formula C2H2O2
Average mass 58.036 Da
Density 1.4±0.1 g/cm3
Boiling Point 18.6±23.0 °C at 760 mmHg
Flash Point -36.7±20.0 °C
Molar Refractivity 11.0±0.3 cm3
Polarizability 4.3±0.5 10-24cm3
Surface Tension 45.5±3.0 dyne/cm
Molar Volume 40.8±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.4±0.1 g/cm3
Boiling Point: 18.6±23.0 °C at 760 mmHg
Vapour Pressure: 963.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.6±3.0 kJ/mol
Flash Point: -36.7±20.0 °C
Index of Refraction: 1.450
Molar Refractivity: 11.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.97
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.97
Polar Surface Area: 30 Å2
Polarizability: 4.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 40.8±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) = -1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 129.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -63.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.4 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.8107e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.12E-004 atm-m3/mole
 Group Method: 1.69E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.942E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.29 (KowWin est)
 Log Kaw used: -1.774 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.484
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8941
 Biowin2 (Non-Linear Model) : 0.9981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2111 (weeks )
 Biowin4 (Primary Survey Model) : 3.9930 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9029
 Biowin6 (MITI Non-Linear Model): 0.9716
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8879
 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): 1.29E+003 Pa (9.67 mm Hg)
 Log Koa (Koawin est ): 0.484
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.33E-009 
 Octanol/air (Koa) model: 7.48E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.4E-008 
 Mackay model : 1.86E-007 
 Octanol/air (Koa) model: 5.99E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0093 E-12 cm3/molecule-sec
 Half-Life = 1154.416 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.35E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.097
 Log Koc: 0.322 

 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: -1.29 (estimated)

 Volatilization from Water:
 Henry LC: 0.000412 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.86 hours
 Half-Life from Model Lake : 84.17 hours (3.507 days)

 Removal In Wastewater Treatment:
 Total removal: 17.23 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.52 percent
 Total to Air: 15.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 35.1 2.77e+004 1000 
 Water 42.5 360 1000 
 Soil 22.3 720 1000 
 Sediment 0.0777 3.24e+003 0 
 Persistence Time: 201 hr




 

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