3-Furoic acid C5H4O3 structure

C5H4O3 structure
Molecular Formula C5H4O3
Average mass 112.084 Da
Density 1.3±0.1 g/cm3
Boiling Point 229.6±13.0 °C at 760 mmHg
Flash Point 92.7±19.8 °C
Molar Refractivity 25.5±0.3 cm3
Polarizability 10.1±0.5 10-24cm3
Surface Tension 48.2±3.0 dyne/cm
Molar Volume 84.8±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 229.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 92.7±19.8 °C
Index of Refraction: 1.513
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.71
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 84.8±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) = 1.24
 Log Kow (Exper. database match) = 1.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0147 (Modified Grain method)
 MP (exp database): 122.5 deg C
 Subcooled liquid VP: 0.137 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): 1.412e+004
 log Kow used: 1.03 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14955 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 : 1.08E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.535E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.03 (exp database)
 Log Kaw used: -5.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.385
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8710
 Biowin2 (Non-Linear Model) : 0.9789
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0393 (weeks )
 Biowin4 (Primary Survey Model) : 3.6938 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7803
 Biowin6 (MITI Non-Linear Model): 0.8904
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8154
 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): 18.3 Pa (0.137 mm Hg)
 Log Koa (Koawin est ): 6.385
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.64E-007 
 Octanol/air (Koa) model: 5.96E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.93E-006 
 Mackay model : 1.31E-005 
 Octanol/air (Koa) model: 4.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.5160 E-12 cm3/molecule-sec
 Half-Life = 0.689 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.272 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.857
 Log Koc: 0.895 

 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: 1.03 (expkow database)

 Volatilization from Water:
 Henry LC: 1.08E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5741 hours (239.2 days)
 Half-Life from Model Lake : 6.271E+004 hours (2613 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.06 16.5 1000 
 Water 39.4 360 1000 
 Soil 59.4 720 1000 
 Sediment 0.0795 3.24e+003 0 
 Persistence Time: 439 hr




 

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