Acetic acrylic anhydride C5H6O3 structure

Flashcard maker : David Dunn

Molecular Formula C5H6O3
Average mass 114.099 Da
Density 1.1±0.1 g/cm3
Boiling Point 193.3±7.0 °C at 760 mmHg
Flash Point 81.8±15.4 °C
Molar Refractivity 26.7±0.3 cm3
Polarizability 10.6±0.5 10-24cm3
Surface Tension 30.0±3.0 dyne/cm
Molar Volume 106.8±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.1±0.1 g/cm3
Boiling Point: 193.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 81.8±15.4 °C
Index of Refraction: 1.415
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.98
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.98
Polar Surface Area: 43 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 106.8±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) = -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 76.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): -83.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 103 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.632e+005
 log Kow used: -0.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9645e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.88E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.475E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.22 (KowWin est)
 Log Kaw used: -3.114 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.894
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6932
 Biowin2 (Non-Linear Model) : 0.8003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9470 (weeks )
 Biowin4 (Primary Survey Model) : 3.6831 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3917
 Biowin6 (MITI Non-Linear Model): 0.3400
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5359
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.33E+004 Pa (99.7 mm Hg)
 Log Koa (Koawin est ): 2.894
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.26E-010 
 Octanol/air (Koa) model: 1.92E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.15E-009 
 Mackay model : 1.81E-008 
 Octanol/air (Koa) model: 1.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.2472 E-12 cm3/molecule-sec
 Half-Life = 1.157 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.880 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): 1.31E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.485
 Log Koc: 0.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.544E+003 L/mol-sec
 Kb Half-Life at pH 8: 7.481 minutes
 Kb Half-Life at pH 7: 1.247 hours 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.22 (estimated)

 Volatilization from Water:
 Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 34.36 hours (1.431 days)
 Half-Life from Model Lake : 464.4 hours (19.35 days)

 Removal In Wastewater Treatment:
 Total removal: 2.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.38 23.6 1000 
 Water 47.7 360 1000 
 Soil 48.8 720 1000 
 Sediment 0.0877 3.24e+003 0 
 Persistence Time: 313 hr




 

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