ChemSpider 2D Image | 1-tert-butyl-4-[3-(4-tert-butylphenoxy)propoxy]benzene | C23H32O2

1-tert-butyl-4-[3-(4-tert-butylphenoxy)propoxy]benzene

  • Molecular FormulaC23H32O2
  • Average mass340.499 Da
  • Monoisotopic mass340.240234 Da
  • ChemSpider ID1674339

More details:

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

1,1'-[1,3-Propandiylbis(oxy)]bis[4-(2-methyl-2-propanyl)benzol] [German] [ACD/IUPAC Name]
1,1'-[1,3-Propanediylbis(oxy)]bis[4-(2-methyl-2-propanyl)benzene] [ACD/IUPAC Name]
1,1'-[1,3-Propanediylbis(oxy)]bis[4-(2-méthyl-2-propanyl)benzène] [French] [ACD/IUPAC Name]
102756-13-8 [RN]
1-tert-butyl-4-[3-(4-tert-butylphenoxy)propoxy]benzene
Benzene, 1,1'-[1,3-propanediylbis(oxy)]bis[4-(1,1-dimethylethyl)- [ACD/Index Name]
[102756-13-8] [RN]
1,1'-[1,3-propanediylbis(oxy)]bis(4-tert-butylbenzene)
1,3-Bis(4-(tert-butyl)phenoxy)propane
1,3-bis(4-tert-butylphenoxy)propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02885530 [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: 441.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 146.5±26.3 °C
    Index of Refraction: 1.516
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.64
    ACD/LogD (pH 5.5): 7.04
    ACD/BCF (pH 5.5): 132846.80
    ACD/KOC (pH 5.5): 161760.44
    ACD/LogD (pH 7.4): 7.04
    ACD/BCF (pH 7.4): 132846.80
    ACD/KOC (pH 7.4): 161760.44
    Polar Surface Area: 18 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 348.2±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-007  (Modified Grain method)
    Subcooled liquid VP: 8.69E-006 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):  0.0008274
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-005  atm-m3/mole
   Group Method:   5.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.227E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -3.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4814
   Biowin2 (Non-Linear Model)     :   0.3151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9062  (months      )
   Biowin4 (Primary Survey Model) :   3.2038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4413
   Biowin6 (MITI Non-Linear Model):   0.1832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6392
 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):  0.00116 Pa (8.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.0489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0855 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5760 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.443E+005
      Log Koc:  5.537 

 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 = 3.280 (BCF = 1907)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.854  hours
    Half-Life from Model Lake :      196.8  hours   (8.199 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0361          3.74         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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