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ChemSpider 2D Image | (4R,6S)-4-(4-Chlorophenyl)-4-hydroxy-2,6-bis(2-methyl-2-propanyl)-2-cyclohexen-1-one | C20H27ClO2

(4R,6S)-4-(4-Chlorophenyl)-4-hydroxy-2,6-bis(2-methyl-2-propanyl)-2-cyclohexen-1-one

  • Molecular FormulaC20H27ClO2
  • Average mass334.880 Da
  • Monoisotopic mass334.169952 Da
  • ChemSpider ID9068282

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,6S)-4-(4-Chlorophenyl)-4-hydroxy-2,6-bis(2-methyl-2-propanyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
(4R,6S)-4-(4-Chlorophényl)-4-hydroxy-2,6-bis(2-méthyl-2-propanyl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(4R,6S)-4-(4-Chlorphenyl)-4-hydroxy-2,6-bis(2-methyl-2-propanyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-(4-chlorophenyl)-2,6-bis(1,1-dimethylethyl)-4-hydroxy-, (4R,6S)- [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: 413.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 203.7±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4553.52
ACD/KOC (pH 5.5): 14462.31
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4553.48
ACD/KOC (pH 7.4): 14462.20
Polar Surface Area: 37 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 298.3±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.3588
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -7.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1393
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5937  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7167  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1163
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9740
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  4.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0423 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2272
      Log Koc:  3.356 

 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 = 3.662 (BCF = 4594)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+006  hours   (7.478E+004 days)
    Half-Life from Model Lake : 1.958E+007  hours   (8.158E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0046          2.6          1000       
   Water     1.86            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  35              3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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