ChemSpider 2D Image | 1,1'-[1,3-Propanediylbis(oxy)]bis(3,5-dimethylbenzene) | C19H24O2

1,1'-[1,3-Propanediylbis(oxy)]bis(3,5-dimethylbenzene)

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID3353840

More details:

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

1,1'-[1,3-Propandiylbis(oxy)]bis(3,5-dimethylbenzol) [German] [ACD/IUPAC Name]
1,1'-[1,3-Propanediylbis(oxy)]bis(3,5-dimethylbenzene) [ACD/IUPAC Name]
1,1'-[1,3-Propanediylbis(oxy)]bis(3,5-diméthylbenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[1,3-propanediylbis(oxy)]bis[3,5-dimethyl- [ACD/Index Name]
1-[3-(3,5-dimethylphenoxy)propoxy]-3,5-dimethylbenzene
518020-32-1 [RN]
AC1N596H
AGN-PC-0L61ZC
CTK1G4011
MCULE-2392362350
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41721445 [DBID]
ZINC04472842 [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: 418.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 156.2±26.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11190.53
    ACD/KOC (pH 5.5): 27526.81
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11190.53
    ACD/KOC (pH 7.4): 27526.81
    Polar Surface Area: 18 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 279.9±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-005 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):  0.04364
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-006  atm-m3/mole
   Group Method:   1.51E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.418E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -3.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0946
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1550  (months      )
   Biowin4 (Primary Survey Model) :   3.3175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6199
   Biowin6 (MITI Non-Linear Model):   0.5495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7896
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.00514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5210 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.652E+004
      Log Koc:  4.668 

 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 = 4.295 (BCF = 1.971e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8.26  hours
    Half-Life from Model Lake :      231.5  hours   (9.646 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.60  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0147          1.19         1000       
   Water     1.93            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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