ChemSpider 2D Image | 6-Bromo-7-(methoxymethoxy)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene | C16H23BrO2

6-Bromo-7-(methoxymethoxy)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

  • Molecular FormulaC16H23BrO2
  • Average mass327.257 Da
  • Monoisotopic mass326.088135 Da
  • ChemSpider ID9028922

More details:

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

6-Brom-7-(methoxymethoxy)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
6-Bromo-7-(méthoxyméthoxy)-1,1,4,4-tétraméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
6-Bromo-7-(methoxymethoxy)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
Naphthalene, 6-bromo-1,2,3,4-tetrahydro-7-(methoxymethoxy)-1,1,4,4-tetramethyl- [ACD/Index Name]
191469-48-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 368.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 139.1±23.4 °C
    Index of Refraction: 1.509
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6558.69
    ACD/KOC (pH 5.5): 18778.86
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6558.69
    ACD/KOC (pH 7.4): 18778.86
    Polar Surface Area: 18 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 276.1±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  0.02854
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-006  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -3.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1019
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8489  (months      )
   Biowin4 (Primary Survey Model) :   2.9826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3446
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7144
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 10.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.00353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0332 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2415
      Log Koc:  3.383 

 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 = 4.235 (BCF = 1.716e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.455  hours
    Half-Life from Model Lake :      200.3  hours   (8.345 days)

 Removal In Wastewater Treatment:
    Total removal:              93.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            10.7         1000       
   Water     1.99            1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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