ChemSpider 2D Image | 11-Methoxy-12H-bis[1,3]dioxolo[4,5-a:4',5'-i]xanthen-12-one | C16H10O7

11-Methoxy-12H-bis[1,3]dioxolo[4,5-a:4',5'-i]xanthen-12-one

  • Molecular FormulaC16H10O7
  • Average mass314.246 Da
  • Monoisotopic mass314.042664 Da
  • ChemSpider ID552856

More details:

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

11-Methoxy-12H-bis[1,3]dioxolo[4,5-a:4',5'-i]xanthen-12-on [German] [ACD/IUPAC Name]
11-Methoxy-12H-bis[1,3]dioxolo[4,5-a:4',5'-i]xanthen-12-one [ACD/IUPAC Name]
11-Méthoxy-12H-bis[1,3]dioxolo[4,5-a:4',5'-i]xanthén-12-one [French] [ACD/IUPAC Name]
12H-1,3-Dioxolo[4,5-a][1,3]dioxolo[4,5-i]xanthen-12-one, 11-methoxy- [ACD/Index Name]
1-Methoxy-2,3,7,8-dimethylenedioxyxanthone

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

Density: 1.6±0.1 g/cm3
Boiling Point: 564.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 254.6±30.2 °C
Index of Refraction: 1.668
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.28
ACD/KOC (pH 5.5): 638.85
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.28
ACD/KOC (pH 7.4): 638.85
Polar Surface Area: 72 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 200.0±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-006 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):  113
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.287E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1807  (months      )
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9341
   Biowin6 (MITI Non-Linear Model):   0.8344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4711
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 14.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  94.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9950 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  547.7
      Log Koc:  2.739 

 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 = 0.215 (BCF = 1.641)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.591E+010  hours   (3.58E+009 days)
    Half-Life from Model Lake : 9.372E+011  hours   (3.905E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.51e-007       5.35         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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