ChemSpider 2D Image | 1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene | C15H22

1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID73249

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

1,1,4,4,6-Pentaméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
1,1,4,4,6-pentamethyl-1,2,3,4-tetrahydronaphthalen
1,1,4,4,6-Pentamethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
1,1,4,4,6-Pentamethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
104561-41-3 [RN]
229-724-7 [EINECS]
6683-48-3 [RN]
Naphthalene, 1,2,3,4-tetrahydro-1,1,4,4,6-pentamethyl- [ACD/Index Name]
1-(Naphthalen-1-yl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VSDTYDJDJJ [DBID]
CCRIS 4693 [DBID]
MFCD00833394 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 267.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±0.8 kJ/mol
    Flash Point: 112.5±7.3 °C
    Index of Refraction: 1.492
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14342.43
    ACD/KOC (pH 5.5): 32877.45
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14342.43
    ACD/KOC (pH 7.4): 32877.45
    Polar Surface Area: 0 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 30.1±3.0 dyne/cm
    Molar Volume: 229.4±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00651  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  0.1969
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-002  atm-m3/mole
   Group Method:   3.15E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.802E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -0.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3380
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3526
   Biowin6 (MITI Non-Linear Model):   0.2143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0488
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7672
     BioHC Half-Life (days)     :   5.8505

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 6.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  6.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  4.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0849 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.795E+004
      Log Koc:  4.254 

 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 = 4.110 (BCF = 1.289e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.716  hours
    Half-Life from Model Lake :        138  hours   (5.75 days)

 Removal In Wastewater Treatment:
    Total removal:              93.20  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.13  percent
    Total to Air:                1.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           15           1000       
   Water     2.95            900          1000       
   Soil      37.8            1.8e+003     1000       
   Sediment  58.9            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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