ChemSpider 2D Image | 5,5,8a-Trimethyldecahydro-2-naphthalenyl acetate | C15H26O2

5,5,8a-Trimethyldecahydro-2-naphthalenyl acetate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID82304

More details:

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

2-Naphthalenol, decahydro-5,5,8a-trimethyl-, acetate [ACD/Index Name]
5,5,8a-Trimethyldecahydro-2-naphthalenyl acetate [ACD/IUPAC Name]
5,5,8a-Trimethyldecahydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
5,5,8a-Trimethyldecahydronaphthalen-2-yl acetate
Acétate de 5,5,8a-triméthyldécahydro-2-naphtalényle [French] [ACD/IUPAC Name]
(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl) acetate
24845-11-2 [RN]
2-NAPHTHALENOL,DECAHYDRO-5,5,8A-TRIMETHYL-,ACETATE
5,5,8A-TRIMETHYL-OCTAHYDRONAPHTHALEN-2-YL ACETATE
decahydro-5,5,8a-trimethyl-2-naphthyl acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 271.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 122.9±6.0 °C
Index of Refraction: 1.480
Molar Refractivity: 69.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1875.63
ACD/KOC (pH 5.5): 7665.07
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1875.63
ACD/KOC (pH 7.4): 7665.07
Polar Surface Area: 26 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 33.3±5.0 dyne/cm
Molar Volume: 243.8±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00187  (Modified Grain method)
    Subcooled liquid VP: 0.00497 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):  1.507
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-003  atm-m3/mole
   Group Method:   2.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.892E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -1.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4404
   Biowin2 (Non-Linear Model)     :   0.5639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.5315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6200
 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):  0.663 Pa (0.00497 mm Hg)
  Log Koa (Koawin est  ): 6.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-006 
       Octanol/air (Koa) model:  5.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000362 
       Octanol/air (Koa) model:  4.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3284 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3020
      Log Koc:  3.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.141 (BCF = 1383)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.948  hours
    Half-Life from Model Lake :      183.4  hours   (7.643 days)

 Removal In Wastewater Treatment:
    Total removal:              78.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    75.48  percent
    Total to Air:                2.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.671           14.8         1000       
   Water     8.6             900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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