ChemSpider 2D Image | (1S,2R,3S,4R,5R)-1-[5-(4-Ethylbenzyl)-2-fluorophenyl]-5-(hydroxymethyl)-1,2,3,4-cyclohexanetetrol | C22H27FO5

(1S,2R,3S,4R,5R)-1-[5-(4-Ethylbenzyl)-2-fluorophenyl]-5-(hydroxymethyl)-1,2,3,4-cyclohexanetetrol

  • Molecular FormulaC22H27FO5
  • Average mass390.445 Da
  • Monoisotopic mass390.184265 Da
  • ChemSpider ID9835827

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3S,4R,5R)-1-[5-(4-Ethylbenzyl)-2-fluorophenyl]-5-(hydroxymethyl)-1,2,3,4-cyclohexanetetrol [ACD/IUPAC Name]
(1S,2R,3S,4R,5R)-1-[5-(4-Éthylbenzyl)-2-fluorophényl]-5-(hydroxyméthyl)-1,2,3,4-cyclohexanetétrol [French] [ACD/IUPAC Name]
(1S,2R,3S,4R,5R)-1-[5-(4-Ethylbenzyl)-2-fluorphenyl]-5-(hydroxymethyl)-1,2,3,4-cyclohexantetrol [German] [ACD/IUPAC Name]
1,2,3,4-Cyclohexanetetrol, 1-[5-[(4-ethylphenyl)methyl]-2-fluorophenyl]-5-(hydroxymethyl)-, (1S,2R,3S,4R,5R)- [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: 549.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.68
ACD/KOC (pH 5.5): 449.65
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.68
ACD/KOC (pH 7.4): 449.65
Polar Surface Area: 101 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 292.0±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-016  (Modified Grain method)
    Subcooled liquid VP: 1.19E-013 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):  25.61
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9647.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3120
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2074  (months      )
   Biowin4 (Primary Survey Model) :   3.5252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3456
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1055
 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):  1.59E-011 Pa (1.19E-013 mm Hg)
  Log Koa (Koawin est  ): 13.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+005 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5192 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.508E+004
      Log Koc:  4.654 

 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 = 0.576 (BCF = 3.771)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.09E+009  hours   (3.371E+008 days)
    Half-Life from Model Lake : 8.826E+010  hours   (3.677E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0913          3.36         1000       
   Water     19.4            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement