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ChemSpider 2D Image | 4-tert-butyloxytoluene | C11H16O

4-tert-butyloxytoluene

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID123401

More details:

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

1-(tert-Butoxy)-4-methylbenzene
15359-98-5 [RN]
1-Methyl-4-[(2-methyl-2-propanyl)oxy]benzene [ACD/IUPAC Name]
1-Méthyl-4-[(2-méthyl-2-propanyl)oxy]benzène [French] [ACD/IUPAC Name]
1-Methyl-4-[(2-methyl-2-propanyl)oxy]benzol [German] [ACD/IUPAC Name]
1-tert-Butoxy-4-methylbenzene
4-tert-butyloxytoluene
Benzene, 1-(1,1-dimethylethoxy)-4-methyl- [ACD/Index Name]
Ether, tert-butyl p-tolyl
tert-Butyl 4-methylphenyl ether
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: 219.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 87.9±4.9 °C
Index of Refraction: 1.488
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 372.30
ACD/KOC (pH 5.5): 2409.07
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 372.30
ACD/KOC (pH 7.4): 2409.07
Polar Surface Area: 9 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 179.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.203  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.94
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-004  atm-m3/mole
   Group Method:   1.34E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -1.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6720
   Biowin2 (Non-Linear Model)     :   0.8555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5619
   Biowin6 (MITI Non-Linear Model):   0.5870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3123
 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):  25.1 Pa (0.188 mm Hg)
  Log Koa (Koawin est  ): 5.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  6.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-006 
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  5.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9249 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.3
      Log Koc:  2.890 

 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 = 2.367 (BCF = 232.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.0134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      122.3  hours   (5.098 days)

 Removal In Wastewater Treatment:
    Total removal:              86.46  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    18.91  percent
    Total to Air:               67.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            9.19         1000       
   Water     17.5            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  3.95            8.1e+003     0          
     Persistence Time: 450 hr

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