ChemSpider 2D Image | 9-(2,6-Dimethyltetrahydro(1,3)dioxino(5,4-d)(1,3)dioxin-4-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione | C25H34O7

9-(2,6-Dimethyltetrahydro(1,3)dioxino(5,4-d)(1,3)dioxin-4-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

  • Molecular FormulaC25H34O7
  • Average mass446.533 Da
  • Monoisotopic mass446.230438 Da
  • ChemSpider ID304782

More details:

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

1H-Xanthene-1,8(2H)-dione, 3,4,5,6,7,9-hexahydro-3,3,6,6-tetramethyl-9-(tetrahydro-2,6-dimethyl-1,3-dioxino[5,4-d][1,3]dioxin-4-yl)- [ACD/Index Name]
9-(2,6-Dimethyltetrahydro(1,3)dioxino(5,4-d)(1,3)dioxin-4-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
9-(2,6-Dimethyltetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-(2,6-Dimethyltetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-(2,6-Diméthyltétrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-3,3,6,6-tétraméthyl-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
7512-02-9 [RN]

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

AIDS130224 [DBID]
AIDS-130224 [DBID]
NCI60_003734 [DBID]
NSC 400290 [DBID]
NSC400290 [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: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 244.0±30.2 °C
Index of Refraction: 1.555
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.68
ACD/KOC (pH 5.5): 3584.71
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.68
ACD/KOC (pH 7.4): 3584.71
Polar Surface Area: 80 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 359.0±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):  527.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  9.196
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.208 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 :   8.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.242E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -13.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5560
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0625
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7432
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 16.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  2.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.3303 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.472 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (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 = 1.312 (BCF = 20.51)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+012  hours   (6.226E+010 days)
    Half-Life from Model Lake :  1.63E+013  hours   (6.792E+011 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       1.62e-007       0.614        1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.13e+003 hr

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