ChemSpider 2D Image | (6R)-6-Isopropyl-1a-methyl-4-methylenedecahydrocyclopropa[a]inden-6-ol | C15H24O

(6R)-6-Isopropyl-1a-methyl-4-methylenedecahydrocyclopropa[a]inden-6-ol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4936557
  • defined stereocentres - 1 of 5 defined stereocentres


More details:






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

(6R)-6-Isopropyl-1a-methyl-4-methylendecahydrocyclopropa[a]inden-6-ol [German] [ACD/IUPAC Name]
(6R)-6-Isopropyl-1a-methyl-4-methylenedecahydrocyclopropa[a]inden-6-ol [ACD/IUPAC Name]
(6R)-6-Isopropyl-1a-méthyl-4-méthylènedécahydrocyclopropa[a]indén-6-ol [French] [ACD/IUPAC Name]
Cycloprop[a]inden-6-ol, decahydro-1a-methyl-4-methylene-6-(1-methylethyl)-, (6R)- [ACD/Index Name]
β-Copaen-4-α-ol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 294.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.0±6.0 kJ/mol
Flash Point: 123.2±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: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 855.26
ACD/KOC (pH 5.5): 4369.16
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 855.26
ACD/KOC (pH 7.4): 4369.16
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):  278.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000203  (Modified Grain method)
    Subcooled liquid VP: 0.000541 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:   7.05E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-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)    :   0.2710
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7457
 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):  0.0721 Pa (0.000541 mm Hg)
  Log Koa (Koawin est  ): 7.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-005 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0015 
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7440 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 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): 0.00241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1098
      Log Koc:  3.041 

 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:  7.05E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1234  hours   (51.43 days)
    Half-Life from Model Lake : 1.359E+004  hours   (566.2 days)

 Removal In Wastewater Treatment:
    Total removal:              62.66  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           3.06         1000       
   Water     14.4            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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