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

Click to predict properties on the Chemicalize site

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