1-(2-Furyl)ethanol C6H8O2 structure

C6H8O2 structure
Molecular Formula C6H8O2
Average mass 112.127 Da
Density 1.1±0.1 g/cm3
Boiling Point 162.5±0.0 °C at 760 mmHg
Flash Point 34.6±20.4 °C
Molar Refractivity 29.6±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 36.1±3.0 dyne/cm
Molar Volume 103.3±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 162.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 34.6±20.4 °C
Index of Refraction: 1.486
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.96
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 56.96
Polar Surface Area: 33 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 103.3±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) = 0.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 171.73 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.666 (Mean VP of Antoine & Grain methods)
BP (exp database): 162.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.347e+004
log Kow used: 0.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7822e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.88E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.548E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.86 (KowWin est)
Log Kaw used: -4.929 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.789
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8529
Biowin2 (Non-Linear Model) : 0.9265
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1113 (weeks )
Biowin4 (Primary Survey Model) : 3.8154 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5550
Biowin6 (MITI Non-Linear Model): 0.7181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6361
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): 79.2 Pa (0.594 mm Hg)
Log Koa (Koawin est ): 5.789
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E-008 
Octanol/air (Koa) model: 1.51E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-006 
Mackay model : 3.03E-006 
Octanol/air (Koa) model: 1.21E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.1822 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.244 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 13.4
Log Koc: 1.127 
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: 0.86 (estimated)
Volatilization from Water:
Henry LC: 2.88E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2154 hours (89.74 days)
Half-Life from Model Lake : 2.358E+004 hours (982.7 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.336 2.49 1000 
Water 44.7 360 1000 
Soil 54.9 720 1000 
Sediment 0.0874 3.24e+003 0 
Persistence Time: 357 hr

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