ChemSpider 2D Image | 1-Methoxy-2,4-bis(2-methyl-2-propanyl)benzene | C15H24O

1-Methoxy-2,4-bis(2-methyl-2-propanyl)benzene

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID13525536

More details:






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

1-Methoxy-2,4-bis(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1-Méthoxy-2,4-bis(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1-Methoxy-2,4-bis(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
Benzene, 2,4-bis(1,1-dimethylethyl)-1-methoxy- [ACD/Index Name]
17177-98-9 [RN]
2,4-di-t-butylmethoxybenzene
2,4-Di-tert-butyl-1-methoxybenzene
2,4-Di-tert-butylanisole
http://en.atomaxchem.com/17177-98-9.html

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 91.2±12.8 °C
Index of Refraction: 1.477
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6558.50
ACD/KOC (pH 5.5): 18778.45
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6558.50
ACD/KOC (pH 7.4): 18778.45
Polar Surface Area: 9 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 246.8±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00663  (Modified Grain method)
    Subcooled liquid VP: 0.0119 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):  0.318
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-003  atm-m3/mole
   Group Method:   2.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.045E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -1.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4067
   Biowin2 (Non-Linear Model)     :   0.2111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2298  (months      )
   Biowin4 (Primary Survey Model) :   3.3001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4146
   Biowin6 (MITI Non-Linear Model):   0.2282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4977
 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):  1.59 Pa (0.0119 mm Hg)
  Log Koa (Koawin est  ): 6.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  2.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-005 
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.000176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7818 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6123
      Log Koc:  3.787 

 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 = 3.838 (BCF = 6879)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.557  hours
    Half-Life from Model Lake :      141.5  hours   (5.894 days)

 Removal In Wastewater Treatment:
    Total removal:              94.30  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    80.34  percent
    Total to Air:               13.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           7.83         1000       
   Water     2.85            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  47.9            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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