ChemSpider 2D Image | 8-Methoxycedrane | C16H28O

8-Methoxycedrane

  • Molecular FormulaC16H28O
  • Average mass236.393 Da
  • Monoisotopic mass236.214020 Da
  • ChemSpider ID79648

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,3aS,6S,7R,8aS)-Octahydro-6-methoxy-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene
1H-3a,7-Methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-, (3R,3aS,6S,7R,8aS)- [ACD/Index Name]
8-Methoxycedran [German] [ACD/IUPAC Name]
8-Methoxycedrane [ACD/IUPAC Name]
8-Méthoxycédrane [French] [ACD/IUPAC Name]
(1S,2R,5S,7R,8S)-8-METHOXY-2,6,6,8-TETRAMETHYLTRICYCLO[5.3.1.0–,?]UNDECANE
(1S,8S,2R,5R,7R)-8-methoxy-2,6,6,8-tetramethyltricyclo[5.3.1.0<1,5>]undecane
(3R-(3α,3Aβ,6β,7β,8aα))-octahydro-6-methoxy-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene
1h-3a,7-methanoazulene, octahydro-6-methoxy-3,6,8,8-tetramethyl-,(3r,3as,6s,7r,8as)-
Cedramber
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 268.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 110.3±14.2 °C
Index of Refraction: 1.496
Molar Refractivity: 71.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4290.49
ACD/KOC (pH 5.5): 13859.31
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4290.49
ACD/KOC (pH 7.4): 13859.31
Polar Surface Area: 9 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 32.4±5.0 dyne/cm
Molar Volume: 245.3±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0201  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.436
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-003  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.354E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -0.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2641
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0317  (months      )
   Biowin4 (Primary Survey Model) :   3.0366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3034
 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):  2.71 Pa (0.0203 mm Hg)
  Log Koa (Koawin est  ): 5.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  1.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-005 
       Mackay model           :  8.87E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8860 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3484
      Log Koc:  3.542 

 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 = 3.169 (BCF = 1477)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.243  hours
    Half-Life from Model Lake :      186.1  hours   (7.755 days)

 Removal In Wastewater Treatment:
    Total removal:              79.37  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    76.87  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.391           12.9         1000       
   Water     6.18            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20.1            1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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