ChemSpider 2D Image | 3-Hydroxy-2,5-bis(2-methyl-2-propanyl)-7,11,12-trioxatricyclo[7.2.1.0~1,6~]dodeca-2,5-dien-4-one | C17H24O5

3-Hydroxy-2,5-bis(2-methyl-2-propanyl)-7,11,12-trioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

  • Molecular FormulaC17H24O5
  • Average mass308.370 Da
  • Monoisotopic mass308.162384 Da
  • ChemSpider ID4100236

More details:

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

3-Hydroxy-2,5-bis(2-methyl-2-propanyl)-7,11,12-trioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2,5-bis(2-methyl-2-propanyl)-7,11,12-trioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one [ACD/IUPAC Name]
3-Hydroxy-2,5-bis(2-méthyl-2-propanyl)-7,11,12-trioxatricyclo[7.2.1.01,6]dodéca-2,5-dién-4-one [French] [ACD/IUPAC Name]
8H-3,5a-Epoxy-2H-1,5-benzodioxepin-8-one, 6,9-bis(1,1-dimethylethyl)-3,4-dihydro-7-hydroxy- [ACD/Index Name]
2,5-di-tert-butyl-3-hydroxy-7,11,12-trioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
6,9-di-tert-butyl-7-hydroxy-3,4-dihydro-3,5a-epoxybenzo[b][1,4]dioxepin-8(2H)-one

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

BIM-0013171.P001 [DBID]
CBMicro_013219 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 458.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±6.0 kJ/mol
    Flash Point: 164.2±22.2 °C
    Index of Refraction: 1.548
    Molar Refractivity: 80.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1194.33
    ACD/KOC (pH 5.5): 5548.62
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1180.29
    ACD/KOC (pH 7.4): 5483.41
    Polar Surface Area: 65 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 253.1±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    Subcooled liquid VP: 8.93E-008 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):  164.9
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.988E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -7.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9928  (months      )
   Biowin4 (Primary Survey Model) :   3.0205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3352
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8755
 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):  1.19E-005 Pa (8.93E-008 mm Hg)
  Log Koa (Koawin est  ): 9.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.000349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.0272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6448 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Hrs
   Fraction sorbed to airborne particulates (phi): 0.927 (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 = 0.944 (BCF = 8.781)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.432E+005  hours   (1.847E+004 days)
    Half-Life from Model Lake : 4.835E+006  hours   (2.014E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0541          2.1          1000       
   Water     24.6            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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