ChemSpider 2D Image | 1,1,6,8-Tetramethyl-1,2-dihydronaphthalene | C14H18

1,1,6,8-Tetramethyl-1,2-dihydronaphthalene

  • Molecular FormulaC14H18
  • Average mass186.293 Da
  • Monoisotopic mass186.140854 Da
  • ChemSpider ID520484

More details:






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

1,1,6,8-Tétraméthyl-1,2-dihydronaphtalène [French] [ACD/IUPAC Name]
1,1,6,8-Tetramethyl-1,2-dihydronaphthalene [ACD/IUPAC Name]
1,1,6,8-Tetramethyl-1,2-dihydro-naphthalene
1,1,6,8-Tetramethyl-1,2-dihydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2-dihydro-1,1,6,8-tetramethyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 257.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.5±0.8 kJ/mol
Flash Point: 104.9±15.9 °C
Index of Refraction: 1.527
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3475.83
ACD/KOC (pH 5.5): 11920.22
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3475.83
ACD/KOC (pH 7.4): 11920.22
Polar Surface Area: 0 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 200.5±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00679  (Modified Grain method)
    Subcooled liquid VP: 0.0139 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):  0.6843
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-003  atm-m3/mole
   Group Method:   6.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -0.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5843
   Biowin2 (Non-Linear Model)     :   0.4487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3578
   Biowin6 (MITI Non-Linear Model):   0.2199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8588
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8740
     BioHC Half-Life (days)     :  74.8138

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.85 Pa (0.0139 mm Hg)
  Log Koa (Koawin est  ): 6.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  6.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  5.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1433 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 9.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.208E+004
      Log Koc:  4.082 

 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 = 3.695 (BCF = 4957)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000674 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.578  hours
    Half-Life from Model Lake :      142.6  hours   (5.941 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    88.84  percent
    Total to Air:                1.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0473          1.28         1000       
   Water     4.75            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  44.4            8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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