4-(Fluoromethyl)phenol C7H7FO structure

C7H7FO structure
Molecular Formula C7H7FO
Average mass 126.128 Da
Density 1.2±0.1 g/cm3
Boiling Point 222.4±15.0 °C at 760 mmHg
Flash Point 95.9±12.0 °C
Molar Refractivity 33.2±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 36.0±3.0 dyne/cm
Molar Volume 109.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 222.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 95.9±12.0 °C
Index of Refraction: 1.518
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.32
ACD/KOC (pH 5.5): 222.14
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.25
ACD/KOC (pH 7.4): 220.87
Polar Surface Area: 20 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 109.6±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) = 2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 192.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 16.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.278 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7078
 log Kow used: 2.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7752.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.518E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.00 (KowWin est)
 Log Kaw used: -4.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.299
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8033
 Biowin2 (Non-Linear Model) : 0.8934
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9768 (weeks )
 Biowin4 (Primary Survey Model) : 3.7055 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3957
 Biowin6 (MITI Non-Linear Model): 0.0139
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5278
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 33.5 Pa (0.251 mm Hg)
 Log Koa (Koawin est ): 6.299
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.96E-008 
 Octanol/air (Koa) model: 4.89E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.24E-006 
 Mackay model : 7.17E-006 
 Octanol/air (Koa) model: 3.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.7072 E-12 cm3/molecule-sec
 Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.195 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.2E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 838.6
 Log Koc: 2.924 

 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 = 0.841 (BCF = 6.928)
 log Kow used: 2.00 (estimated)

 Volatilization from Water:
 Henry LC: 1.23E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 535.7 hours (22.32 days)
 Half-Life from Model Lake : 5939 hours (247.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.31 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.15 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.03 10.4 1000 
 Water 31.5 360 1000 
 Soil 67.4 720 1000 
 Sediment 0.111 3.24e+003 0 
 Persistence Time: 424 hr




 

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