ChemSpider 2D Image | Fluorophen | C22H26FNO

Fluorophen

  • Molecular FormulaC22H26FNO
  • Average mass339.446 Da
  • Monoisotopic mass339.199829 Da
  • ChemSpider ID2300351
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,9S,13R)-10-[2-(4-Fluorophenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [ACD/IUPAC Name]
(1R,9S,13R)-10-[2-(4-Fluorophényl)éthyl]-1,13-diméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-4-ol [French] [ACD/IUPAC Name]
(1R,9S,13R)-10-[2-(4-Fluorphenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
2,6-Methano-3-benzazocin-8-ol, 3-[2-(4-fluorophenyl)ethyl]-1,2,3,4,5,6-hexahydro-6,11-dimethyl-, (2S,6R,11R)- [ACD/Index Name]
Fluorophen
2,6-Methano-3-benzazocin-8-ol, 3-(2-(4-fluorophenyl)ethyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-, (2-α,6-α,11R*)-
5,9 α-Dimethyl-2-(2-(4-fluorophenyl)ethyl)-2'-hydroxybenzomorphan
86495-14-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 234.8±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 6.14
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 32.09
ACD/KOC (pH 7.4): 151.65
Polar Surface Area: 23 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 297.2±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-009  (Modified Grain method)
    Subcooled liquid VP: 3.18E-007 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):  6.817
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.229E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -8.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3881
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1726
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6981
 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):  4.24E-005 Pa (3.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0708 
       Octanol/air (Koa) model:  44.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2137 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.126E+006
      Log Koc:  6.616 

 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 = 3.457 (BCF = 2861)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.182E+007  hours   (1.326E+006 days)
    Half-Life from Model Lake : 3.471E+008  hours   (1.446E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.000185        1.2          1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.1            8.64e+003    1000       
   Sediment  24.7            3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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