ChemSpider 2D Image | 1,1,4,4-Tetramethyl-6-[(1E)-1-(4-methylphenyl)-1-propen-2-yl]-1,2,3,4-tetrahydronaphthalene | C24H30

1,1,4,4-Tetramethyl-6-[(1E)-1-(4-methylphenyl)-1-propen-2-yl]-1,2,3,4-tetrahydronaphthalene

  • Molecular FormulaC24H30
  • Average mass318.495 Da
  • Monoisotopic mass318.234741 Da
  • ChemSpider ID4939959
  • Double-bond stereo - Double-bond stereo


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

1,1,4,4-Tétraméthyl-6-[(1E)-1-(4-méthylphényl)-1-propén-2-yl]-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
1,1,4,4-Tetramethyl-6-[(1E)-1-(4-methylphenyl)-1-propen-2-yl]-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
1,1,4,4-Tetramethyl-6-[(1E)-1-(4-methylphenyl)-1-propen-2-yl]-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-6-[(E)-1-methyl-2-(4-methylphenyl)ethenyl]- [ACD/Index Name]
(E)-1,2,3,4-Tetrahydro-1,1,4,4-tetramethyl-6-(1-(4-methylphenyl)-1-propen-2-yl)naphthalene
71441-45-7 [RN]
Methyl arotinoid
METHYLAROTINOID
NAPHTHALENE, 1,2,3,4-TETRAHYDRO-6-(1-METHYL-2-(4-METHYLPHENYL)ETHENYL)-1,1,4,4-T
Naphthalene, 1,2,3,4-tetrahydro-6-(1-methyl-2-(4-methylphenyl)ethenyl)-1,1,4,4-tetramethyl-, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2134507 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 419.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 64.7±0.8 kJ/mol
Flash Point: 230.3±19.4 °C
Index of Refraction: 1.558
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.60
ACD/LogD (pH 5.5): 8.11
ACD/BCF (pH 5.5): 864430.13
ACD/KOC (pH 5.5): 618130.94
ACD/LogD (pH 7.4): 8.11
ACD/BCF (pH 7.4): 864430.13
ACD/KOC (pH 7.4): 618130.94
Polar Surface Area: 0 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 332.4±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) =  9.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-007  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  0.0001039
       log Kow used: 9.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.33  (KowWin est)
  Log Kaw used:  -1.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2827
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9962  (months      )
   Biowin4 (Primary Survey Model) :   3.0128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0465
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5836
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7477
     BioHC Half-Life (days)     :   5.5937

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00126 Pa (9.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.0204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0792 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.62 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2979 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.736E+006
      Log Koc:  6.572 

 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 = 1.624 (BCF = 42.09)
       log Kow used: 9.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000629 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.482  hours
    Half-Life from Model Lake :      187.6  hours   (7.818 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00162         0.158        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.67e+003 hr




                    

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