ChemSpider 2D Image | 1-(2,2-Diethoxyethoxy)-4-methylbenzene | C13H20O3

1-(2,2-Diethoxyethoxy)-4-methylbenzene

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID2285374

More details:

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

1-(2,2-Diethoxyethoxy)-4-methylbenzene [ACD/IUPAC Name]
1-(2,2-Diéthoxyéthoxy)-4-méthylbenzène [French] [ACD/IUPAC Name]
1-(2,2-Diethoxyethoxy)-4-methylbenzol [German] [ACD/IUPAC Name]
266-426-6 [EINECS]
66614-56-0 [RN]
Benzene, 1-(2,2-diethoxyethoxy)-4-methyl- [ACD/Index Name]
1-(2,2-Diethoxy-Ethoxy)-4-Methyl-Benzene
4-(2,2-diethoxyethoxy)toluene

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

MFCD08062604 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 310.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 103.6±23.8 °C
    Index of Refraction: 1.483
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.82
    ACD/KOC (pH 5.5): 1249.68
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 148.82
    ACD/KOC (pH 7.4): 1249.68
    Polar Surface Area: 28 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 225.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00186  (Modified Grain method)
    Subcooled liquid VP: 0.00348 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):  90.65
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-007  atm-m3/mole
   Group Method:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.056E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1326
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4157
   Biowin6 (MITI Non-Linear Model):   0.3045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5009
 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):  0.464 Pa (0.00348 mm Hg)
  Log Koa (Koawin est  ): 7.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000233 
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.000829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5850 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.72
      Log Koc:  1.577 

 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 = 1.605 (BCF = 40.28)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1553  hours   (64.73 days)
    Half-Life from Model Lake : 1.707E+004  hours   (711.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.64  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           4.7          1000       
   Water     19.4            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.433           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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