ChemSpider 2D Image | 4,7-di-tert-butyl-2,2-dimethyl-1,3-benzodioxole | C17H26O2

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

  • Molecular FormulaC17H26O2
  • Average mass262.387 Da
  • Monoisotopic mass262.193268 Da
  • ChemSpider ID1460993

More details:

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

1,3-Benzodioxole, 4,7-bis(1,1-dimethylethyl)-2,2-dimethyl- [ACD/Index Name]
2,2-Dimethyl-4,7-bis(2-methyl-2-propanyl)-1,3-benzodioxol [German] [ACD/IUPAC Name]
2,2-Dimethyl-4,7-bis(2-methyl-2-propanyl)-1,3-benzodioxole [ACD/IUPAC Name]
2,2-Diméthyl-4,7-bis(2-méthyl-2-propanyl)-1,3-benzodioxole [French] [ACD/IUPAC Name]
4,7-di-tert-butyl-2,2-dimethyl-1,3-benzodioxole
19924-24-4 [RN]
4,7-ditert-butyl-2,2-dimethyl-1,3-benzodioxole
4,7-Di-tert-butyl-2,2-dimethyl-benzo[1,3]dioxole

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

ZINC02270901 [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: 317.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 151.5±18.3 °C
    Index of Refraction: 1.488
    Molar Refractivity: 78.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15029.01
    ACD/KOC (pH 5.5): 33996.53
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15029.01
    ACD/KOC (pH 7.4): 33996.53
    Polar Surface Area: 18 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 30.8±3.0 dyne/cm
    Molar Volume: 272.4±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0002  (Modified Grain method)
    Subcooled liquid VP: 0.000953 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):  0.008763
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.880E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -2.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3347
   Biowin2 (Non-Linear Model)     :   0.1994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8667  (months      )
   Biowin4 (Primary Survey Model) :   3.1631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5445
   Biowin6 (MITI Non-Linear Model):   0.3076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6380
 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):  0.127 Pa (0.000953 mm Hg)
  Log Koa (Koawin est  ): 9.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-005 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000852 
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1189 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6501
      Log Koc:  3.813 

 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 = 4.194 (BCF = 1.563e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.54  hours
    Half-Life from Model Lake :      294.4  hours   (12.27 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0489          5.02         1000       
   Water     1.46            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

    Click to predict properties on the Chemicalize site


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