ChemSpider 2D Image | 1,1'-[1,6-Hexanediylbis(oxy)]bis[2-(2-methyl-2-propanyl)benzene] | C26H38O2

1,1'-[1,6-Hexanediylbis(oxy)]bis[2-(2-methyl-2-propanyl)benzene]

  • Molecular FormulaC26H38O2
  • Average mass382.579 Da
  • Monoisotopic mass382.287170 Da
  • ChemSpider ID1670144

More details:

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

1,1'-[1,6-Hexandiylbis(oxy)]bis[2-(2-methyl-2-propanyl)benzol] [German] [ACD/IUPAC Name]
1,1'-[1,6-Hexanediylbis(oxy)]bis[2-(2-methyl-2-propanyl)benzene] [ACD/IUPAC Name]
1,1'-[1,6-Hexanediylbis(oxy)]bis[2-(2-méthyl-2-propanyl)benzène] [French] [ACD/IUPAC Name]
Benzene, 1,1'-[1,6-hexanediylbis(oxy)]bis[2-(1,1-dimethylethyl)- [ACD/Index Name]
1,1'-[1,6-hexanediylbis(oxy)]bis(2-tert-butylbenzene)

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

ZINC02880619 [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: 492.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 158.0±28.3 °C
Index of Refraction: 1.511
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.01
ACD/LogD (pH 5.5): 8.02
ACD/BCF (pH 5.5): 730362.19
ACD/KOC (pH 5.5): 547886.81
ACD/LogD (pH 7.4): 8.02
ACD/BCF (pH 7.4): 730362.19
ACD/KOC (pH 7.4): 547886.81
Polar Surface Area: 18 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 397.7±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) =  9.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  2.534e-005
       log Kow used: 9.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1932e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-005  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.019E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.59  (KowWin est)
  Log Kaw used:  -2.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4614
   Biowin2 (Non-Linear Model)     :   0.2020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8132  (months      )
   Biowin4 (Primary Survey Model) :   3.1431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4643
   Biowin6 (MITI Non-Linear Model):   0.1945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5613
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4824 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.251E+006
      Log Koc:  6.352 

 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 = 1.262 (BCF = 18.28)
       log Kow used: 9.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.74  hours
    Half-Life from Model Lake :      193.9  hours   (8.079 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.03            3.31         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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