ChemSpider 2D Image | 1,3-Ditert-butyl-2-methoxy-5-methylbenzene | C16H26O

1,3-Ditert-butyl-2-methoxy-5-methylbenzene

  • Molecular FormulaC16H26O
  • Average mass234.377 Da
  • Monoisotopic mass234.198364 Da
  • ChemSpider ID133025

More details:

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

1,3-Ditert-butyl-2-methoxy-5-methylbenzene
1,3-Di-tert-butyl-2-methoxy-5-methylbenzene
2,6-Di-tert-butyl-4-methylphenyl methyl ether
2-Methoxy-5-methyl-1,3-bis(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
2-Méthoxy-5-méthyl-1,3-bis(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
2-Methoxy-5-methyl-1,3-bis(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
Benzene, 1,3-bis(1,1-dimethylethyl)-2-methoxy-5-methyl- [ACD/Index Name]
1518-53-2 [RN]
3,5-di-tert-butyl-4-methoxytoluene
Benzene,1,3-bis(1,1-dimethylethyl)-2-methoxy-5-methyl-
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 291.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 112.9±13.5 °C
Index of Refraction: 1.478
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10759.74
ACD/KOC (pH 5.5): 26764.10
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10759.74
ACD/KOC (pH 7.4): 26764.10
Polar Surface Area: 9 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 263.1±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00196  (Modified Grain method)
    Subcooled liquid VP: 0.00512 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):  0.09113
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-003  atm-m3/mole
   Group Method:   2.23E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.633E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -1.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4547
   Biowin2 (Non-Linear Model)     :   0.2808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   3.2113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4061
   Biowin6 (MITI Non-Linear Model):   0.1921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7740
 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):  0.683 Pa (0.00512 mm Hg)
  Log Koa (Koawin est  ): 7.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-006 
       Octanol/air (Koa) model:  7.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000351 
       Octanol/air (Koa) model:  0.000565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3410 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 4.259 (BCF = 1.815e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.602  hours
    Half-Life from Model Lake :      145.9  hours   (6.077 days)

 Removal In Wastewater Treatment:
    Total removal:              94.21  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    88.27  percent
    Total to Air:                5.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           11           1000       
   Water     1.91            1.44e+003    1000       
   Soil      36.8            2.88e+003    1000       
   Sediment  61.1            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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