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ChemSpider 2D Image | (-)-CP 47, 497 | C21H34O2

(-)-CP 47, 497

  • Molecular FormulaC21H34O2
  • Average mass318.493 Da
  • Monoisotopic mass318.255890 Da
  • ChemSpider ID10205286
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-CP 47, 497
114753-51-4 [RN]
2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(2-methyl-2-octanyl)phenol [German] [ACD/IUPAC Name]
2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(2-methyl-2-octanyl)phenol [ACD/IUPAC Name]
2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(2-méthyl-2-octanyl)phénol [French] [ACD/IUPAC Name]
2-[(1S,3R)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
70434-82-1 [RN]
9V4RAM3XWR
CP 47,497 [Wiki]
Phenol, 5-(1,1-dimethylheptyl)-2-[(1S,3R)-3-hydroxycyclohexyl]- [ACD/Index Name]
More...

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

FAPQAUKC04 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 421.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 180.7±23.3 °C
Index of Refraction: 1.528
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35994.00
ACD/KOC (pH 5.5): 63522.98
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 35941.59
ACD/KOC (pH 7.4): 63430.49
Polar Surface Area: 40 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 315.3±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) =  7.16
    Log Kow (Exper. database match) =  6.68
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 3.32E-008 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):  0.2321
       log Kow used: 6.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-010  atm-m3/mole
   Group Method:   1.14E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (exp database)
  Log Kaw used:  -7.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8496
   Biowin2 (Non-Linear Model)     :   0.7703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4121
   Biowin6 (MITI Non-Linear Model):   0.2437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5194
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 14.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  65.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7995 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.305E+004
      Log Koc:  4.919 

 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 = 4.444 (BCF = 2.777e+004)
       log Kow used: 6.68 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.166E+006  hours   (3.819E+005 days)
    Half-Life from Model Lake : 9.999E+007  hours   (4.166E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00901         2.24         1000       
   Water     2.1             900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  58.8            8.1e+003     0          
     Persistence Time: 3.59e+003 hr




                    

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