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ChemSpider 2D Image | 1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol | C15H24O

1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID455579

More details:

Date of deprecation: 13:54, Jul 22, 2015
Reason for deprecation: Deprecate record: 5 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,1,7-Trimethyl-4-methylendecahydro-1H-cyclopropa[e]azulen-7-ol [German] [ACD/IUPAC Name]
1,1,7-Triméthyl-4-méthylènedécahydro-1H-cyclopropa[e]azulén-7-ol [French] [ACD/IUPAC Name]
1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol [ACD/IUPAC Name]
1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene- [ACD/Index Name]
1,1,2-trimethyl-5-methylidene-octahydrocyclopropa[e]azulen-2-ol
Spathulenol?
Spatulenol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.3±6.0 kJ/mol
Flash Point: 123.9±13.7 °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: 4.45
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1188.00
ACD/KOC (pH 5.5): 5527.81
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1188.00
ACD/KOC (pH 7.4): 5527.81
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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000361 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):  12.44
       log Kow used: 4.63 (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:
       Neutral Organics

 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]:  2.844E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2748
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3341
   Biowin6 (MITI Non-Linear Model):   0.0763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5404
 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):  0.0481 Pa (0.000361 mm Hg)
  Log Koa (Koawin est  ): 7.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00225 
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8123 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 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): 0.0036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1035
      Log Koc:  3.015 

 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 = 2.861 (BCF = 726.9)
       log Kow used: 4.63 (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:              62.77  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.00  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            3.25         1000       
   Water     14              900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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