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

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out