ChemSpider 2D Image | 2-[2-(4-Fluorophenoxy)ethyl]phenol | C14H13FO2

2-[2-(4-Fluorophenoxy)ethyl]phenol

  • Molecular FormulaC14H13FO2
  • Average mass232.250 Da
  • Monoisotopic mass232.089951 Da
  • ChemSpider ID111670

More details:

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

2-(4-Fluorophenoxy)-1-(2-hydroxyphenyl)ethane
2-[2-(4-Fluorophenoxy)ethyl]phenol [ACD/IUPAC Name]
2-[2-(4-Fluorophénoxy)éthyl]phénol [French] [ACD/IUPAC Name]
2-[2-(4-Fluorphenoxy)ethyl]phenol [German] [ACD/IUPAC Name]
Phenol, 2-(2-(4-fluorophenoxy)ethyl)-
Phenol, 2-[2-(4-fluorophenoxy)ethyl]- [ACD/Index Name]
132194-67-3 [RN]
2-(p-Fluorophenoxy), 1-(o-hydroxyphenyl)ethane

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

Cre 10904 [DBID]
Cre-10904 [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: 382.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 174.7±20.2 °C
Index of Refraction: 1.576
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 232.06
ACD/KOC (pH 5.5): 1717.50
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.64
ACD/KOC (pH 7.4): 1714.42
Polar Surface Area: 29 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 193.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 7.21E-005 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):  43.76
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-009  atm-m3/mole
   Group Method:   4.25E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.031E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -6.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1294
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2024  (months      )
   Biowin4 (Primary Survey Model) :   3.5744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3575
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2356
 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):  0.00961 Pa (7.21E-005 mm Hg)
  Log Koa (Koawin est  ): 10.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000312 
       Octanol/air (Koa) model:  0.0141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2784 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.34E+004
      Log Koc:  4.369 

 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 = 2.375 (BCF = 236.9)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   2.1E+004  hours   (874.8 days)
    Half-Life from Model Lake : 2.292E+005  hours   (9549 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0737          4.4          1000       
   Water     11.6            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  3.39            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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