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ChemSpider 2D Image | 2-Methoxy-6-(2-methyl-2-propanyl)naphthalene | C15H18O

2-Methoxy-6-(2-methyl-2-propanyl)naphthalene

  • Molecular FormulaC15H18O
  • Average mass214.303 Da
  • Monoisotopic mass214.135757 Da
  • ChemSpider ID10566761

More details:






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

2-Méthoxy-6-(2-méthyl-2-propanyl)naphtalène [French] [ACD/IUPAC Name]
2-Methoxy-6-(2-methyl-2-propanyl)naphthalene [ACD/IUPAC Name]
2-Methoxy-6-(2-methyl-2-propanyl)naphthalin [German] [ACD/IUPAC Name]
Naphthalene, 2-(1,1-dimethylethyl)-6-methoxy- [ACD/Index Name]
2-(tert-Butyl)-6-methoxynaphthalene
2-TERT-BUTYL-6-METHOXYNAPHTHALENE
37436-34-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 125.4±8.5 °C
Index of Refraction: 1.559
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3351.77
ACD/KOC (pH 5.5): 11614.12
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3351.77
ACD/KOC (pH 7.4): 11614.12
Polar Surface Area: 9 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 214.2±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000281  (Modified Grain method)
    Subcooled liquid VP: 0.000977 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):  1.448
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-005  atm-m3/mole
   Group Method:   6.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.472E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -2.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5935
   Biowin2 (Non-Linear Model)     :   0.6202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3884
   Biowin6 (MITI Non-Linear Model):   0.2421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2110
 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):  0.13 Pa (0.000977 mm Hg)
  Log Koa (Koawin est  ): 7.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000831 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.000864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7925 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9333
      Log Koc:  3.970 

 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 = 3.273 (BCF = 1874)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.796  hours
    Half-Life from Model Lake :      153.3  hours   (6.386 days)

 Removal In Wastewater Treatment:
    Total removal:              83.35  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    79.38  percent
    Total to Air:                3.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.127           2.34         1000       
   Water     7.16            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  23.1            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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