ChemSpider 2D Image | 3,4,5,6,7,8-Hexahydro-3,8,8-trimethyl-2,2(1H)-naphthalenedimethanol | C15H26O2

3,4,5,6,7,8-Hexahydro-3,8,8-trimethyl-2,2(1H)-naphthalenedimethanol

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID2368989

More details:






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

(3,8,8-Triméthyl-1,2,3,4,5,6,7,8-octahydronaphtalène-2,2-diyl)diméthanol [French] [ACD/IUPAC Name]
(3,8,8-Trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,2-diyl)dimethanol [ACD/IUPAC Name]
(3,8,8-Trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalin-2,2-diyl)dimethanol [German] [ACD/IUPAC Name]
2,2(1H)-Naphthalenedimethanol, 3,4,5,6,7,8-hexahydro-3,8,8-trimethyl- [ACD/Index Name]
3,4,5,6,7,8-Hexahydro-3,8,8-trimethyl-2,2(1H)-naphthalenedimethanol
300717-73-1 [RN]
[(3S)-2-(hydroxymethyl)-3,8,8-trimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]methanol
[2-(hydroxymethyl)-3,8,8-trimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl]methanol
[3-(hydroxymethyl)-4,10,10-trimethylbicyclo[4.4.0]dec-1(6)-en-3-yl]methan-1-ol
AC1MJN78
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00671414 [DBID]
CBDivE_013571 [DBID]
TimTec1_000909 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 342.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.0±6.0 kJ/mol
Flash Point: 153.7±15.5 °C
Index of Refraction: 1.526
Molar Refractivity: 69.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 399.44
ACD/KOC (pH 5.5): 2533.53
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.44
ACD/KOC (pH 7.4): 2533.53
Polar Surface Area: 40 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 227.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.72E-006 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):  6.83
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.047E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -4.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5837
   Biowin2 (Non-Linear Model)     :   0.1698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6716
   Biowin6 (MITI Non-Linear Model):   0.6037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3142
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 8.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  8.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.00639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0312 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.82
      Log Koc:  1.812 

 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 = 2.549 (BCF = 354)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      730.6  hours   (30.44 days)
    Half-Life from Model Lake :       8099  hours   (337.5 days)

 Removal In Wastewater Treatment:
    Total removal:              41.02  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.57  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0189          0.445        1000       
   Water     16.3            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  6.44            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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