ChemSpider 2D Image | 1-[(2-Ethylhexyl)oxy]-4-methoxybenzene | C15H24O2

1-[(2-Ethylhexyl)oxy]-4-methoxybenzene

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID2587721

More details:

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

1-[(2-Ethylhexyl)oxy]-4-methoxybenzene [ACD/IUPAC Name]
1-[(2-Éthylhexyl)oxy]-4-méthoxybenzène [French] [ACD/IUPAC Name]
1-[(2-Ethylhexyl)oxy]-4-methoxybenzol [German] [ACD/IUPAC Name]
146370-51-6 [RN]
Benzene, 1-[(2-ethylhexyl)oxy]-4-methoxy- [ACD/Index Name]
MFCD03701514 [MDL number]
1-((2-Ethylhexyl)oxy)-4-methoxybenzene

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

547727_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 321.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 112.1±19.9 °C
Index of Refraction: 1.480
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4615.49
ACD/KOC (pH 5.5): 14602.94
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4615.49
ACD/KOC (pH 7.4): 14602.94
Polar Surface Area: 18 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 253.4±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00079  (Modified Grain method)
    Subcooled liquid VP: 0.00163 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):  0.5441
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-004  atm-m3/mole
   Group Method:   4.55E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.516E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -2.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0073
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6300
   Biowin6 (MITI Non-Linear Model):   0.7179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2180
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.217 Pa (0.00163 mm Hg)
  Log Koa (Koawin est  ): 7.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  1.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000498 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1694 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5599
      Log Koc:  3.748 

 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 = 3.550 (BCF = 3545)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.0455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.589  hours
    Half-Life from Model Lake :      146.2  hours   (6.093 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.44  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    65.62  percent
    Total to Air:               30.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.654           6.09         1000       
   Water     10              360          1000       
   Soil      56.3            720          1000       
   Sediment  33              3.24e+003    0          
     Persistence Time: 581 hr

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