ChemSpider 2D Image | (1S,4aS,8aS)-7-Isopropylidene-1,4a-dimethyldecahydro-1-naphthalenol | C15H26O

(1S,4aS,8aS)-7-Isopropylidene-1,4a-dimethyldecahydro-1-naphthalenol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID1363803

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,4aS,8aS)-7-Isopropyliden-1,4a-dimethyldecahydro-1-naphthalinol [German] [ACD/IUPAC Name]
(1S,4aS,8aS)-7-Isopropylidène-1,4a-diméthyldécahydro-1-naphtalénol [French] [ACD/IUPAC Name]
(1S,4aS,8aS)-7-Isopropylidene-1,4a-dimethyldecahydro-1-naphthalenol [ACD/IUPAC Name]
1-Naphthalenol, decahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1S,4aS,8aS)- [ACD/Index Name]
[186374-63-0] [RN]
186374-63-0 [RN]
enantio-7(11)-Eudesmen-4-ol
MFCD20260488

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

Density: 1.0±0.1 g/cm3
Boiling Point: 301.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.8±6.0 kJ/mol
Flash Point: 127.7±14.3 °C
Index of Refraction: 1.506
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3198.93
ACD/KOC (pH 5.5): 11232.52
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3198.93
ACD/KOC (pH 7.4): 11232.52
Polar Surface Area: 20 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 230.5±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000182 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):  6.592
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-005  atm-m3/mole
   Group Method:   2.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -2.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.1508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8313
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 7.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  1.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1515 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1030
      Log Koc:  3.013 

 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 = 3.101 (BCF = 1261)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      342.6  hours   (14.27 days)
    Half-Life from Model Lake :       3862  hours   (160.9 days)

 Removal In Wastewater Treatment:
    Total removal:              75.72  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.03  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       0.00728         0.205        1000       
   Water     12.2            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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