ChemSpider 2D Image | (+)-Cedrol | C15H26O

(+)-Cedrol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID59018
  • defined stereocentres - 5 of 5 defined stereocentres


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

(+)-Cedrol
(1S,2R,5S,7R,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01,5]undecan-8-ol
(1S,2R,5S,7R,8R)-2,6,6,8-Tétraméthyltricyclo[5.3.1.01,5]undécan-8-ol
(8α)-Cedran-8-ol [ACD/IUPAC Name]
(8α)-Cedran-8-ol [German] [ACD/IUPAC Name]
(8α)-Cédran-8-ol [French] [ACD/IUPAC Name]
[3R-(3a,3ab,6a,7b,8aa)]-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, (3R,3aS,6R,7R,8aS)- [ACD/Index Name]
77-53-2 [RN]
8bH-Cedran-8-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

63ZM9703BO [DBID]
22135_FLUKA [DBID]
AI3-02178 [DBID]
AIDS166899 [DBID]
AIDS-166899 [DBID]
C09631 [DBID]
CHEBI:10217 [DBID]
NCI60_003818 [DBID]
NSC 403883 [DBID]
NSC403883 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 277.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.9±6.0 kJ/mol
Flash Point: 115.5±10.9 °C
Index of Refraction: 1.519
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1529.85
ACD/KOC (pH 5.5): 6624.77
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1529.85
ACD/KOC (pH 7.4): 6624.77
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 36.7±5.0 dyne/cm
Molar Volume: 220.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    MP  (exp database):  86 deg C
    Subcooled liquid VP: 0.000476 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):  21.88
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0899
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0714  (months      )
   Biowin4 (Primary Survey Model) :   3.0666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3910
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9666
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 7.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.000841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1453 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  974.9
      Log Koc:  2.989 

 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 = 2.631 (BCF = 427.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      494.8  hours   (20.62 days)
    Half-Life from Model Lake :       5523  hours   (230.1 days)

 Removal In Wastewater Treatment:
    Total removal:              46.92  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.42  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           12.7         1000       
   Water     12.3            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  8.17            1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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