ChemSpider 2D Image | 4,7-di-tert-butyl-2-phenyl-1,3-benzodioxole | C21H26O2

4,7-di-tert-butyl-2-phenyl-1,3-benzodioxole

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID1463649

More details:

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

1,3-Benzodioxole, 4,7-bis(1,1-dimethylethyl)-2-phenyl- [ACD/Index Name]
4,7-Bis(2-methyl-2-propanyl)-2-phenyl-1,3-benzodioxol [German] [ACD/IUPAC Name]
4,7-Bis(2-methyl-2-propanyl)-2-phenyl-1,3-benzodioxole [ACD/IUPAC Name]
4,7-Bis(2-méthyl-2-propanyl)-2-phényl-1,3-benzodioxole [French] [ACD/IUPAC Name]
4,7-di-tert-butyl-2-phenyl-1,3-benzodioxole
4,7-ditert-butyl-2-phenyl-1,3-benzodioxole
4,7-Di-tert-butyl-2-phenyl-benzo[1,3]dioxole
51786-62-0 [RN]

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

ZINC02275410 [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: 405.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 202.1±19.2 °C
    Index of Refraction: 1.541
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.03
    ACD/LogD (pH 5.5): 6.45
    ACD/BCF (pH 5.5): 47284.87
    ACD/KOC (pH 5.5): 77223.37
    ACD/LogD (pH 7.4): 6.45
    ACD/BCF (pH 7.4): 47284.87
    ACD/KOC (pH 7.4): 77223.37
    Polar Surface Area: 18 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 298.2±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.00413
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -3.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6238
   Biowin2 (Non-Linear Model)     :   0.8100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9947  (months      )
   Biowin4 (Primary Survey Model) :   3.2521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3645
   Biowin6 (MITI Non-Linear Model):   0.1452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3705
 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):  0.00281 Pa (2.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.0577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0371 
       Mackay model           :  0.0786 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3371 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+005
      Log Koc:  5.014 

 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 = 4.114 (BCF = 1.299e+004)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      307.9  hours   (12.83 days)
    Half-Life from Model Lake :       3507  hours   (146.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0414          4.33         1000       
   Water     1.45            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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