ChemSpider 2D Image | 1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol | C15H26O

1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID453462

More details:

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

1-Isopropyl-4,7-diméthyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphtalénol [French] [ACD/IUPAC Name]
1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol [ACD/IUPAC Name]
1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalinol [German] [ACD/IUPAC Name]
4a(2H)-Naphthalenol, 1,3,4,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)- [ACD/Index Name]
(-)-Cubenol
10βH-Cadin-4-en-1-ol
1-epi-Cubenol
1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol-, [1S-(1α,4β,4aβ,8aα)]-
1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
4A(2H)-NAPHTHALENOL, 1,3,4,5,6,8A-HEXAHYDRO-4,7-DIMETHYL-1-(1-METHYLETHYL)-, (1S-(1α,4β,4AALPHA,8AALPHA))-
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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: 303.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.1±6.0 kJ/mol
Flash Point: 128.3±14.3 °C
Index of Refraction: 1.499
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1865.12
ACD/KOC (pH 5.5): 7634.31
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1865.12
ACD/KOC (pH 7.4): 7634.31
Polar Surface Area: 20 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 233.6±3.0 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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  9.13
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -2.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.1333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.0507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4175
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 7.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.000986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1497 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1160
      Log Koc:  3.065 

 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 = 2.973 (BCF = 939.8)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.94  hours   (1.331 days)
    Half-Life from Model Lake :      473.5  hours   (19.73 days)

 Removal In Wastewater Treatment:
    Total removal:              69.32  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.28  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0213          0.492        1000       
   Water     12.5            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  17.3            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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