Tetrahydrofuran-2-ylium C4H7O structure

C4H7O structure
Molecular Formula C4H7O
Average mass 71.097 Da
Boiling Point
Flash Point
Molar Refractivity
Surface Tension
Molar Volume

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

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 9 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.94
Log Kow (Exper. database match) = 0.46
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 69.36 (Adapted Stein & Brown method)
Melting Pt (deg C): -84.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 173 (Mean VP of Antoine & Grain methods)
MP (exp database): -108.3 deg C
BP (exp database): 65 deg C
VP (exp database): 1.62E+02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.448e+004
log Kow used: 0.46 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: DUNLOP,AP (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1441e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: DUNLOP,AP (1966)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.43E-005 atm-m3/mole
Group Method: 1.04E-004 atm-m3/mole
Exper Database: 7.05E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.013E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.46 (exp database)
Log Kaw used: -2.540 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.000
Log Koa (experimental database): 2.860
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3659
Biowin2 (Non-Linear Model) : 0.1908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0312 (weeks )
Biowin4 (Primary Survey Model) : 3.7340 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5780
Biowin6 (MITI Non-Linear Model): 0.7830
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0988
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): 2.16E+004 Pa (162 mm Hg)
Log Koa (Exp database): 2.860
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39E-010 
Octanol/air (Koa) model: 1.78E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.02E-009 
Mackay model : 1.11E-008 
Octanol/air (Koa) model: 1.42E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.1167 E-12 cm3/molecule-sec
Half-Life = 0.758 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.092 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.06E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.881
Log Koc: 0.689 
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: 0.46 (expkow database)
Volatilization from Water:
Henry LC: 7.05E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.919 hours
Half-Life from Model Lake : 157.6 hours (6.566 days)
Removal In Wastewater Treatment:
Total removal: 5.38 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.71 percent
Total to Air: 3.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.84 15.9 1000 
Water 48.4 360 1000 
Soil 47.7 720 1000 
Sediment 0.0909 3.24e+003 0 
Persistence Time: 255 hr

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