Tetrahydrofuran-2-ylium C4H7O structure

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

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

Density:
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/LogP:
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
Polarizability:
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

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
Guarantee
No Hidden
Charges
Unlimited
Knowledge base
Become a Member
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page