ChemSpider 2D Image | 6-Fluoro-1'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3,4-dihydrospiro[chromene-2,4'-piperidin]-4-ol | C22H26FNO3

6-Fluoro-1'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3,4-dihydrospiro[chromene-2,4'-piperidin]-4-ol

  • Molecular FormulaC22H26FNO3
  • Average mass371.445 Da
  • Monoisotopic mass371.189667 Da
  • ChemSpider ID17610433

More details:

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

6-Fluor-1'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3,4-dihydrospiro[chromene-2,4'-piperidin]-4-ol [German] [ACD/IUPAC Name]
6-Fluoro-1'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3,4-dihydrospiro[chromene-2,4'-piperidin]-4-ol [ACD/IUPAC Name]
6-Fluoro-1'-[2-hydroxy-2-(4-méthylphényl)éthyl]-3,4-dihydrospiro[chromene-2,4'-piperidin]-4-ol [French] [ACD/IUPAC Name]
Spiro[2H-1-benzopyran-2,4'-piperidine]-1'-ethanol, 6-fluoro-3,4-dihydro-4-hydroxy-α-(4-methylphenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.87
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 5.93
ACD/KOC (pH 7.4): 44.53
Polar Surface Area: 53 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 288.5±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.78E-010 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):  201.8
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2797.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.256E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -10.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2063
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1478  (months      )
   Biowin4 (Primary Survey Model) :   3.0510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1746
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0403
 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):  2.37E-008 Pa (1.78E-010 mm Hg)
  Log Koa (Koawin est  ): 13.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  5.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.5048 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.006 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.011500 E-17 cm3/molecule-sec
      Half-Life =     0.191 Days (at 7E11 mol/cm3)
      Half-Life =      4.575 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  408.1
      Log Koc:  2.611 

 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 = 0.782 (BCF = 6.055)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+009  hours   (7.233E+007 days)
    Half-Life from Model Lake : 1.894E+010  hours   (7.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.012           0.798        1000       
   Water     14.7            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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