ChemSpider 2D Image | 1,2-Bis(m-tolyloxy)ethane | C16H18O2

1,2-Bis(m-tolyloxy)ethane

  • Molecular FormulaC16H18O2
  • Average mass242.313 Da
  • Monoisotopic mass242.130676 Da
  • ChemSpider ID87872

More details:

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

1,1'-[1,2-Ethandiylbis(oxy)]bis(3-methylbenzol) [German] [ACD/IUPAC Name]
1,1'-[1,2-Ethanediylbis(oxy)]bis(3-methylbenzene) [ACD/IUPAC Name]
1,1'-[1,2-Éthanediylbis(oxy)]bis(3-méthylbenzène) [French] [ACD/IUPAC Name]
1,2-Bis-(3-methyl-phenoxy)ethane
1,2-Bis(m-tolyloxy)ethane
1-methyl-3-[2-(3-methylphenoxy)ethoxy]benzene
1R CO2OR C1 [WLN]
3301354 [Beilstein]
54914-85-1 [RN]
Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[3-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8CHG3RV79M [DBID]
CCRIS 4693 [DBID]
NSC117525 [DBID]
UNII:8CHG3RV79M [DBID]
ZINC01707445 [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: 381.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 152.0±24.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1620.74
    ACD/KOC (pH 5.5): 6904.16
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1620.74
    ACD/KOC (pH 7.4): 6904.16
    Polar Surface Area: 18 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 230.9±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  1.702
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-006  atm-m3/mole
   Group Method:   9.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.081E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -4.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0053
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6292
   Biowin6 (MITI Non-Linear Model):   0.6480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2629
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 8.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.0168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5644 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9615
      Log Koc:  3.983 

 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 = 3.074 (BCF = 1185)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.39  hours
    Half-Life from Model Lake :      254.8  hours   (10.62 days)

 Removal In Wastewater Treatment:
    Total removal:              74.74  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    73.09  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0965          2.03         1000       
   Water     10.4            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  19.1            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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