ChemSpider 2D Image | CP 55,244 | C26H42O3

CP 55,244

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID117567
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,4S,4aS,6R,8aR)-6-(Hydroxyméthyl)-4-[2-hydroxy-4-(2-méthyl-2-octanyl)phényl]décahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(2S,4S,4aS,6R,8aR)-6-(Hydroxymethyl)-4-[2-hydroxy-4-(2-methyl-2-octanyl)phenyl]decahydro-2-naphthalenol [ACD/IUPAC Name]
(2S,4S,4aS,6R,8aR)-6-(Hydroxymethyl)-4-[2-hydroxy-4-(2-methyl-2-octanyl)phenyl]decahydro-2-naphthalinol [German] [ACD/IUPAC Name]
(2S,4S,4aS,6R,8aR)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]decahydronaphthalen-2-ol
2-Naphthalenemethanol, 8-(4-(1,1-dimethylheptyl)-2-hydroxyphenyl)decahydro-6-hydroxy-, (2α,4aβ,6α,8α,8aα)-(±)-
2-Naphthalenemethanol, 8-[4-(1,1-dimethylheptyl)-2-hydroxyphenyl]decahydro-6-hydroxy-, (2R,4aR,6S,8S,8aS)- [ACD/Index Name]
CP 55,244 [Wiki]
(2S,4S,4AS,6R,8AR)-4-[2-HYDROXY-4-(2-METHYLOCTAN-2-YL)PHENYL]-6-(HYDROXYMETHYL)-DECAHYDRONAPHTHALEN-2-OL
(2S,4S,4aS,6R,8aR)-4-[4-(1,1-Dimethyl-heptyl)-2-hydroxy-phenyl]-6-hydroxymethyl-decahydro-naphthalen-2-ol
(2S,4S,4aS,6R,8aR)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP 55244 [DBID]
CP 97587 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 522.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 220.0±21.9 °C
Index of Refraction: 1.534
Molar Refractivity: 119.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 61249.32
ACD/KOC (pH 5.5): 92936.41
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 61150.54
ACD/KOC (pH 7.4): 92786.53
Polar Surface Area: 61 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 385.8±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-011 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):  0.004109
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-011  atm-m3/mole
   Group Method:   1.47E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -8.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9683
   Biowin2 (Non-Linear Model)     :   0.7564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4295
   Biowin6 (MITI Non-Linear Model):   0.0929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3623
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 16.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  7.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2036 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.911E+004
      Log Koc:  4.950 

 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 = 3.425 (BCF = 2662)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.037E+007  hours   (1.682E+006 days)
    Half-Life from Model Lake : 4.404E+008  hours   (1.835E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0268          1.96         1000       
   Water     1.94            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.15e+003 hr




                    

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