ChemSpider 2D Image | cycloeudesmol | C15H26O

cycloeudesmol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID390814

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1H-Cycloprop[c]indene-1a(2H)-methanol, hexahydro-α,α,3a,7-tetramethyl-, (1aR,3aR,7S,7aR)- [ACD/Index Name]
2-[(1aR,3aR,7S,7aR)-3a,7-Dimethylhexahydro-1H-cyclopropa[c]inden-1a(2H)-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(1aR,3aR,7S,7aR)-3a,7-Dimethylhexahydro-1H-cyclopropa[c]inden-1a(2H)-yl]-2-propanol [ACD/IUPAC Name]
2-[(1aR,3aR,7S,7aR)-3a,7-Diméthylhexahydro-1H-cyclopropa[c]indén-1a(2H)-yl]-2-propanol [French] [ACD/IUPAC Name]
cycloeudesmol
53823-06-6 [RN]

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

C09651 [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: 256.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.4±6.0 kJ/mol
Flash Point: 112.1±8.6 °C
Index of Refraction: 1.522
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 896.59
ACD/KOC (pH 5.5): 4519.26
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 896.59
ACD/KOC (pH 7.4): 4519.26
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 219.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000266  (Modified Grain method)
    Subcooled liquid VP: 0.000801 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):  10.4
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.289 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:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.484E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0940
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8593  (months      )
   Biowin4 (Primary Survey Model) :   2.9131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.2828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4998
 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):  0.107 Pa (0.000801 mm Hg)
  Log Koa (Koawin est  ): 8.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  2.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00224 
       Octanol/air (Koa) model:  0.00197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5193 E-12 cm3/molecule-sec
      Half-Life =     1.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  958.2
      Log Koc:  2.981 

 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 = 2.922 (BCF = 835.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      595.5  hours   (24.81 days)
    Half-Life from Model Lake :       6621  hours   (275.9 days)

 Removal In Wastewater Treatment:
    Total removal:              66.00  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    65.38  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.416           24.4         1000       
   Water     10.6            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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