ChemSpider 2D Image | MFCD00077685 | C15H24O

MFCD00077685

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID10122080

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(+)-8(15)-Cedren-9-ol
(1R,2R,5S,7R,9S)-8-Methylene-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-9-ol
(7β,9α)-Cedr-8(15)-en-9-ol [ACD/IUPAC Name]
(7β,9α)-Cedr-8(15)-en-9-ol [German] [ACD/IUPAC Name]
(7β,9α)-Cédr-8(15)-én-9-ol [French] [ACD/IUPAC Name]
13567-41-4 [RN]
1H-3a,7-Methanoazulen-5-ol, octahydro-3,8,8-trimethyl-6-methylene-, (3R,3aR,5S,7S,8aS)- [ACD/Index Name]
MFCD00077685
cedren-8(15)-en-9?-ol

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

22136_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 289.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 120.9±10.9 °C
Index of Refraction: 1.528
Molar Refractivity: 66.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 854.75
ACD/KOC (pH 5.5): 4367.29
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 854.75
ACD/KOC (pH 7.4): 4367.29
Polar Surface Area: 20 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 36.3±5.0 dyne/cm
Molar Volume: 215.6±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000228 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):  24.38
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.503E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4335
   Biowin2 (Non-Linear Model)     :   0.0795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4952
   Biowin6 (MITI Non-Linear Model):   0.1839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4076
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 7.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.000855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7552 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1085
      Log Koc:  3.035 

 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 = 2.598 (BCF = 396.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.74  hours   (3.448 days)
    Half-Life from Model Lake :       1027  hours   (42.8 days)

 Removal In Wastewater Treatment:
    Total removal:              44.43  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.67  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           3.17         1000       
   Water     15.6            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  7.07            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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