ChemSpider 2D Image | 5,8-Bis(2-methyl-2-propanyl)-2,3-dihydro-1,4-benzodioxine-6,7-dione | C16H22O4

5,8-Bis(2-methyl-2-propanyl)-2,3-dihydro-1,4-benzodioxine-6,7-dione

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID1555645

More details:

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

1,4-Benzodioxin-6,7-dione, 5,8-bis(1,1-dimethylethyl)-2,3-dihydro- [ACD/Index Name]
5,8-Bis(2-methyl-2-propanyl)-2,3-dihydro-1,4-benzodioxin-6,7-dion [German] [ACD/IUPAC Name]
5,8-Bis(2-methyl-2-propanyl)-2,3-dihydro-1,4-benzodioxine-6,7-dione [ACD/IUPAC Name]
5,8-Bis(2-méthyl-2-propanyl)-2,3-dihydro-1,4-benzodioxine-6,7-dione [French] [ACD/IUPAC Name]
127635-69-2 [RN]
5,8-di-t-butyl-2,3-dihydro-1,4-benzodioxine-6,7-dione
5,8-ditert-butyl-2,3-dihydro-1,4-benzodioxine-6,7-dione
5,8-di-tert-butyl-2,3-dihydro-1,4-benzodioxine-6,7-dione

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

ZINC02593543 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 318.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 133.9±27.9 °C
    Index of Refraction: 1.514
    Molar Refractivity: 74.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.53
    ACD/KOC (pH 5.5): 1093.70
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.53
    ACD/KOC (pH 7.4): 1093.70
    Polar Surface Area: 53 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 38.0±5.0 dyne/cm
    Molar Volume: 248.0±5.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-006  (Modified Grain method)
    Subcooled liquid VP: 7.94E-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):  96.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4475
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1425  (months      )
   Biowin4 (Primary Survey Model) :   3.1198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0643
 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):  0.0106 Pa (7.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4780 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.467 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.250000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.358 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.309 (BCF = 20.38)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.977E+005  hours   (2.907E+004 days)
    Half-Life from Model Lake : 7.612E+006  hours   (3.172E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00631         0.929        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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