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ChemSpider 2D Image | 2-Fluoro-4-(5-heptyl-2-pyridinyl)phenol | C18H22FNO

2-Fluoro-4-(5-heptyl-2-pyridinyl)phenol

  • Molecular FormulaC18H22FNO
  • Average mass287.372 Da
  • Monoisotopic mass287.168549 Da
  • ChemSpider ID14469518

More details:

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

2-Fluor-4-(5-heptyl-2-pyridinyl)phenol [German] [ACD/IUPAC Name]
2-Fluoro-4-(5-heptyl-2-pyridinyl)phenol [ACD/IUPAC Name]
2-Fluoro-4-(5-heptyl-2-pyridinyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-fluoro-4-(5-heptyl-2-pyridinyl)- [ACD/Index Name]
2-FLUORO-4-(5-HEPTYLPYRIDIN-2-YL)PHENOL

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 196.9±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 10701.84
ACD/KOC (pH 5.5): 22674.04
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 11251.39
ACD/KOC (pH 7.4): 23838.36
Polar Surface Area: 33 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 265.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  0.6368
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-010  atm-m3/mole
   Group Method:   1.54E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -7.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0749
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2229  (months      )
   Biowin4 (Primary Survey Model) :   3.6681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1464
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5962
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  9.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8722 E-12 cm3/molecule-sec
      Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.23E+005
      Log Koc:  5.348 

 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 = 3.753 (BCF = 5657)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.445E+005  hours   (2.685E+004 days)
    Half-Life from Model Lake : 7.031E+006  hours   (2.93E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00698         15.2         1000       
   Water     3.05            1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  43.1            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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