ChemSpider 2D Image | (1S,2S)-1-(2-Fluoroethyl)-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydro-2-phenanthrenecarboxylic acid | C18H23FO3

(1S,2S)-1-(2-Fluoroethyl)-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydro-2-phenanthrenecarboxylic acid

  • Molecular FormulaC18H23FO3
  • Average mass306.372 Da
  • Monoisotopic mass306.163116 Da
  • ChemSpider ID8600696

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(1S,2S)-1-(2-Fluorethyl)-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydro-2-phenanthrencarbonsäure [German] [ACD/IUPAC Name]
(1S,2S)-1-(2-Fluoroethyl)-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydro-2-phenanthrenecarboxylic acid [ACD/IUPAC Name]
2-Phenanthrenecarboxylic acid, 1-(2-fluoroethyl)-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-, (1S,2S)- [ACD/Index Name]
Acide (1S,2S)-1-(2-fluoroéthyl)-7-hydroxy-2-méthyl-1,2,3,4,4a,9,10,10a-octahydro-2-phénanthrènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.8±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 90.42
ACD/KOC (pH 5.5): 485.23
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 7.64
Polar Surface Area: 58 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 260.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  5.922
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.378E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -8.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7156
   Biowin2 (Non-Linear Model)     :   0.4112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2736
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0288
 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):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8344 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.748E+004
      Log Koc:  4.439 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.083E+007  hours   (1.701E+006 days)
    Half-Life from Model Lake : 4.454E+008  hours   (1.856E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000602        2.2          1000       
   Water     8.26            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 2.22e+003 hr

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