ChemSpider 2D Image | 6-(CHLOROMETHYL)-1,1,4,4-TETRAMETHYL-1,2,3,4-TETRAHYDRONAPHTHALENE | C15H21Cl

6-(CHLOROMETHYL)-1,1,4,4-TETRAMETHYL-1,2,3,4-TETRAHYDRONAPHTHALENE

  • Molecular FormulaC15H21Cl
  • Average mass236.780 Da
  • Monoisotopic mass236.133179 Da
  • ChemSpider ID2079613

More details:

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

163117-71-3 [RN]
6-(Chlormethyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
6-(Chlorométhyl)-1,1,4,4-tétraméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
6-(CHLOROMETHYL)-1,1,4,4-TETRAMETHYL-1,2,3,4-TETRAHYDRONAPHTHALENE [ACD/IUPAC Name]
Naphthalene, 6-(chloromethyl)-1,2,3,4-tetrahydro-1,1,4,4-tetramethyl- [ACD/Index Name]
[163117-71-3] [RN]
6-(chloromethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
6-(Chloromethyl)-1,1,4,4-tetramethyl-tetralin
MFCD00052726 [MDL number]
Naphthalene,6-(chloromethyl)-1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 303.1±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 132.7±12.0 °C
    Index of Refraction: 1.505
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17684.93
    ACD/KOC (pH 5.5): 38196.29
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17684.93
    ACD/KOC (pH 7.4): 38196.29
    Polar Surface Area: 0 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 240.8±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000562  (Modified Grain method)
    Subcooled liquid VP: 0.00199 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):  0.1047
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32381 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  0.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1556
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0785  (months      )
   Biowin4 (Primary Survey Model) :   3.0986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2531
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5999
 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):  0.265 Pa (0.00199 mm Hg)
  Log Koa (Koawin est  ): 5.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  8.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000408 
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  6.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.6541 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.904000 E-17 cm3/molecule-sec
      Half-Life =     1.268 Days (at 7E11 mol/cm3)
      Half-Life =     30.425 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000656 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.104E+004
      Log Koc:  4.323 

 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 = 4.193 (BCF = 1.559e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.161 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.576  hours
    Half-Life from Model Lake :      146.2  hours   (6.092 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.05  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    73.61  percent
    Total to Air:               23.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0239          1.31         1000       
   Water     2.09            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  61.9            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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