ChemSpider 2D Image | 4-Fluorophenol | C6H5FO

4-Fluorophenol

  • Molecular FormulaC6H5FO
  • Average mass112.102 Da
  • Monoisotopic mass112.032440 Da
  • ChemSpider ID9350

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

206-736-0 [EINECS]
371-41-5 [RN]
4-Fluorbenzolol [German]
4-Fluorophenol [ACD/IUPAC Name]
4-Fluorophénol [French] [ACD/IUPAC Name]
4-Fluorphenol [German] [ACD/IUPAC Name]
Phenol, 4-fluoro- [ACD/Index Name]
QR DF [WLN]
[371-41-5] [RN]
4-06-00-00773 [Beilstein]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1362752 [Beilstein] [DBID]
00661_FLUKA [DBID]
BRN 1362752 [DBID]
CCRIS 4693 [DBID]
CCRIS 665 [DBID]
F13207_ALDRICH [DBID]
MFCD00002316 [DBID] [MDL number]
NSC 10295 [DBID]
NSC10295 [DBID]
ZINC00164463 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 183.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 68.3±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.21
ACD/KOC (pH 5.5): 255.58
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.16
ACD/KOC (pH 7.4): 254.83
Polar Surface Area: 20 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 92.1±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) =  1.71
    Log Kow (Exper. database match) =  1.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.228  (Modified Grain method)
    MP  (exp database):  48 deg C
    BP  (exp database):  185.5 deg C
    Subcooled liquid VP: 0.37 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.253e+004
       log Kow used: 1.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-007  atm-m3/mole
   Group Method:   1.86E-006  atm-m3/mole
   Exper Database: 7.05E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (exp database)
  Log Kaw used:  -4.540  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0000
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4931
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  49.3 Pa (0.37 mm Hg)
  Log Koa (Koawin est  ): 6.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-008 
       Octanol/air (Koa) model:  5.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-006 
       Mackay model           :  4.86E-006 
       Octanol/air (Koa) model:  4.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3892 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 0.663 (BCF = 4.602)
       log Kow used: 1.77 (expkow database)

 Volatilization from Water:
    Henry LC:  7.05E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      880.4  hours   (36.68 days)
    Half-Life from Model Lake :       9693  hours   (403.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            22.5         1000       
   Water     34.9            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 778 hr

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