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Search term: MF = 'C_{15}H_{17}FO'
ChemSpider 2D Image | (1R,4S,5S)-2-(4-Fluorophenyl)-4-methoxybicyclo[3.2.1]oct-2-ene | C15H17FO

(1R,4S,5S)-2-(4-Fluorophenyl)-4-methoxybicyclo[3.2.1]oct-2-ene

  • Molecular FormulaC15H17FO
  • Average mass232.293 Da
  • Monoisotopic mass232.126343 Da
  • ChemSpider ID9883177

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4S,5S)-2-(4-Fluorophenyl)-4-methoxybicyclo[3.2.1]oct-2-ene [ACD/IUPAC Name]
(1R,4S,5S)-2-(4-Fluorophényl)-4-méthoxybicyclo[3.2.1]oct-2-ène [French] [ACD/IUPAC Name]
(1R,4S,5S)-2-(4-Fluorphenyl)-4-methoxybicyclo[3.2.1]oct-2-en [German] [ACD/IUPAC Name]
Bicyclo[3.2.1]oct-2-ene, 2-(4-fluorophenyl)-4-methoxy-, (1R,4S,5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 315.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 120.2±18.2 °C
Index of Refraction: 1.551
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.67
ACD/KOC (pH 5.5): 1699.53
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.67
ACD/KOC (pH 7.4): 1699.53
Polar Surface Area: 9 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 206.2±5.0 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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000778  (Modified Grain method)
    Subcooled liquid VP: 0.0022 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):  4.533
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5678 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.246E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -2.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5204
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1977
 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):  0.293 Pa (0.0022 mm Hg)
  Log Koa (Koawin est  ): 7.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  3.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000369 
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.000253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4836 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.000593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5744
      Log Koc:  3.759 

 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 = 2.739 (BCF = 548.7)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.49  hours
    Half-Life from Model Lake :      318.6  hours   (13.28 days)

 Removal In Wastewater Treatment:
    Total removal:              55.26  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    53.51  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0142          0.273        1000       
   Water     13.1            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  9.18            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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