ChemSpider 2D Image | 1,2,3,4,4a,5,6,7-Octahydro-2,5,5-trimethyl-2-naphthalenol | C13H22O

1,2,3,4,4a,5,6,7-Octahydro-2,5,5-trimethyl-2-naphthalenol

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID142636

More details:






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

1,2,3,4,4a,5,6,7-Octahydro-2,5,5-trimethyl-2-naphthalenol
2,5,5-Triméthyl-1,2,3,4,4a,5,6,7-octahydro-2-naphtalénol [French] [ACD/IUPAC Name]
2,5,5-Trimethyl-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenol [ACD/IUPAC Name]
2,5,5-Trimethyl-1,2,3,4,4a,5,6,7-octahydro-2-naphthalinol [German] [ACD/IUPAC Name]
2,5,5-Trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-ol
255-256-8 [EINECS]
2-Naphthalenol, 1,2,3,4,4a,5,6,7-octahydro-2,5,5-trimethyl- [ACD/Index Name]
1,2,3,4,4a,5,6,7-Octahydro-2,5,5-trimethyl-2-naphthol
2,5,5-TRIMETHYL-1,3,4,4A,6,7-HEXAHYDRONAPHTHALEN-2-OL
2,5,5-Trimethyl-octahydro-2-naphthalenol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 280.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.2±6.0 kJ/mol
Flash Point: 114.7±11.0 °C
Index of Refraction: 1.512
Molar Refractivity: 59.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 631.65
ACD/KOC (pH 5.5): 3517.08
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 631.65
ACD/KOC (pH 7.4): 3517.08
Polar Surface Area: 20 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 197.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000503  (Modified Grain method)
    Subcooled liquid VP: 0.00112 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):  71.04
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -3.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2872
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3878
   Biowin6 (MITI Non-Linear Model):   0.2412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7052
 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):  0.149 Pa (0.00112 mm Hg)
  Log Koa (Koawin est  ): 7.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-005 
       Octanol/air (Koa) model:  2.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000725 
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.000234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7160 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.250 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): 0.00116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.4
      Log Koc:  2.511 

 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 = 2.301 (BCF = 200)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.49  hours   (2.146 days)
    Half-Life from Model Lake :      678.6  hours   (28.28 days)

 Removal In Wastewater Treatment:
    Total removal:              26.29  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.34  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0248          0.509        1000       
   Water     16.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  3.04            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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