ChemSpider 2D Image | 1,1,5,6-Tetramethyl-1,2,3,4-tetrahydronaphthalene | C14H20

1,1,5,6-Tetramethyl-1,2,3,4-tetrahydronaphthalene

  • Molecular FormulaC14H20
  • Average mass188.309 Da
  • Monoisotopic mass188.156494 Da
  • ChemSpider ID2283668

More details:






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

1,1,5,6-Tétraméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
1,1,5,6-Tetramethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
1,1,5,6-Tetramethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-1,1,5,6-tetramethylnaphthalene
Naphthalene, 1,2,3,4-tetrahydro-1,1,5,6-tetramethyl- [ACD/Index Name]
31197-54-3 [RN]
Methylionene
NAPHTHALENE,1,2,3,4-TETRAHYDRO-1,1,5,6-TETRAMETHYL-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.1±0.8 kJ/mol
Flash Point: 108.8±14.5 °C
Index of Refraction: 1.510
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5219.50
ACD/KOC (pH 5.5): 15946.71
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5219.50
ACD/KOC (pH 7.4): 15946.71
Polar Surface Area: 0 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 207.2±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0078  (Modified Grain method)
    Subcooled liquid VP: 0.0156 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):  0.4381
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-002  atm-m3/mole
   Group Method:   2.56E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.412E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -0.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6380
   Biowin2 (Non-Linear Model)     :   0.5849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3035
   Biowin6 (MITI Non-Linear Model):   0.2193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9535
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4588
     BioHC Half-Life (days)     :   2.8760

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.08 Pa (0.0156 mm Hg)
  Log Koa (Koawin est  ): 6.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  4.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  3.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1826 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.234E+004
      Log Koc:  4.091 

 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 = 3.861 (BCF = 7257)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.00256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.714  hours
    Half-Life from Model Lake :      133.8  hours   (5.574 days)

 Removal In Wastewater Treatment:
    Total removal:              92.22  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    89.25  percent
    Total to Air:                2.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           11.1         1000       
   Water     3.82            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  50.1            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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