2-Methyl-4-oxo-4H-pyran-3-yl propionate C9H10O4 structure

C9H10O4 structure
Molecular Formula C9H10O4
Average mass 182.173 Da
Density 1.2±0.1 g/cm3
Boiling Point 317.8±31.0 °C at 760 mmHg
Flash Point 141.5±24.9 °C
Molar Refractivity 44.7±0.4 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 38.9±5.0 dyne/cm
Molar Volume 152.0±5.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 317.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 141.5±24.9 °C
Index of Refraction: 1.500
Molar Refractivity: 44.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 57.85
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 57.85
Polar Surface Area: 53 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 152.0±5.0 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) = 1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 279.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 64.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00243 (Modified Grain method)
 Subcooled liquid VP: 0.00566 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): 4348
 log Kow used: 1.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 67988 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Vinyl/Allyl Ketones
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.39E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.340E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.28 (KowWin est)
 Log Kaw used: -4.416 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.696
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4945
 Biowin2 (Non-Linear Model) : 0.6500
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9056 (weeks )
 Biowin4 (Primary Survey Model) : 3.7819 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6957
 Biowin6 (MITI Non-Linear Model): 0.7240
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0786
 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): 0.755 Pa (0.00566 mm Hg)
 Log Koa (Koawin est ): 5.696
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.98E-006 
 Octanol/air (Koa) model: 1.22E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000144 
 Mackay model : 0.000318 
 Octanol/air (Koa) model: 9.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.3728 E-12 cm3/molecule-sec
 Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.548 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
 Half-Life = 0.873 Days (at 7E11 mol/cm3)
 Half-Life = 20.955 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000231 (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]:
 Total Kb for pH > 8 at 25 deg C : 1.323E-001 L/mol-sec
 Kb Half-Life at pH 8: 60.629 days 
 Kb Half-Life at pH 7: 1.660 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.285 (BCF = 1.925)
 log Kow used: 1.28 (estimated)

 Volatilization from Water:
 Henry LC: 9.39E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 843 hours (35.12 days)
 Half-Life from Model Lake : 9309 hours (387.9 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.532 4.1 1000 
 Water 41.2 360 1000 
 Soil 58.2 720 1000 
 Sediment 0.0889 3.24e+003 0 
 Persistence Time: 368 hr




 

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