ChemSpider 2D Image | 1,1'-[1,4-Phenylenebis(methyleneoxymethylene)]bis(4-methylbenzene) | C24H26O2

1,1'-[1,4-Phenylenebis(methyleneoxymethylene)]bis(4-methylbenzene)

  • Molecular FormulaC24H26O2
  • Average mass346.462 Da
  • Monoisotopic mass346.193268 Da
  • ChemSpider ID15660524

More details:

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

1,1'-[1,4-Phenylenbis(methylenoxymethylen)]bis(4-methylbenzol) [German] [ACD/IUPAC Name]
1,1'-[1,4-Phenylenebis(methyleneoxymethylene)]bis(4-methylbenzene) [ACD/IUPAC Name]
1,1'-[1,4-Phénylènebis(méthylèneoxyméthylène)]bis(4-méthylbenzène) [French] [ACD/IUPAC Name]
136861-46-6 [RN]
1-METHYL-4-{[(4-{[(4-METHYLPHENYL)METHOXY]METHYL}PHENYL)METHOXY]METHYL}BENZENE
Benzene, 1,4-bis[[(4-methylphenyl)methoxy]methyl]- [ACD/Index Name]
[136861-46-6] [RN]
1,4-Bis(((4-methylbenzyl)oxy)methyl)benzene
1,4-bis[(4-methylphenyl)methoxymethyl]benzene
MFCD00143577
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 461.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 162.0±26.9 °C
Index of Refraction: 1.583
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20374.47
ACD/KOC (pH 5.5): 42269.78
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20374.47
ACD/KOC (pH 7.4): 42269.78
Polar Surface Area: 18 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 321.7±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 5.35E-007 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):  0.04288
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-009  atm-m3/mole
   Group Method:   1.47E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -6.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0028
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3569
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5965
 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):  7.13E-005 Pa (5.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3675 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.926E+004
      Log Koc:  4.841 

 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 = 3.971 (BCF = 9363)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.414E+008  hours   (3.089E+007 days)
    Half-Life from Model Lake : 8.088E+009  hours   (3.37E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72e-005       6.21         1000       
   Water     3.06            900          1000       
   Soil      47.6            1.8e+003     1000       
   Sediment  49.4            8.1e+003     0          
     Persistence Time: 3.45e+003 hr

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