ChemSpider 2D Image | 7,8-Dimethyl-7,8,8a,14b-tetrahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-one | C20H18O6

7,8-Dimethyl-7,8,8a,14b-tetrahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-one

  • Molecular FormulaC20H18O6
  • Average mass354.353 Da
  • Monoisotopic mass354.110352 Da
  • ChemSpider ID256989

More details:






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

5H-Benzo[kl][1,3]dioxolo[4,5-b]-1,3-dioxolo[4,5-g]xanthen-5-one, 7,8,8a,14b-tetrahydro-7,8-dimethyl- [ACD/Index Name]
7,8-Dimethyl-7,8,8a,14b-tetrahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-on [German] [ACD/IUPAC Name]
7,8-Dimethyl-7,8,8a,14b-tetrahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-one [ACD/IUPAC Name]
7,8-Diméthyl-7,8,8a,14b-tétrahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthén-5-one [French] [ACD/IUPAC Name]

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

NSC156298 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 531.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 235.9±30.2 °C
Index of Refraction: 1.666
Molar Refractivity: 89.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 446.44
ACD/KOC (pH 5.5): 2743.50
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 446.44
ACD/KOC (pH 7.4): 2743.50
Polar Surface Area: 63 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 240.6±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.66E-007 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):  1950
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -11.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3223
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9621  (months      )
   Biowin4 (Primary Survey Model) :   3.2159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3318
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0059
 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):  7.55E-005 Pa (5.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2726 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.268749 E-17 cm3/molecule-sec
      Half-Life =     0.139 Days (at 7E11 mol/cm3)
      Half-Life =      3.326 Hrs
   Fraction sorbed to airborne particulates (phi): 0.675 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+010  hours   (5.468E+008 days)
    Half-Life from Model Lake : 1.432E+011  hours   (5.965E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.81e-006       1.52         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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