ChemSpider 2D Image | (3aS,5S,11bS)-7-Hydroxy-5-methyl-5,11b-dihydro-3aH-benzo[g][1,3]dioxolo[4,5-c]isochromene-2,6,11-trione | C15H10O7

(3aS,5S,11bS)-7-Hydroxy-5-methyl-5,11b-dihydro-3aH-benzo[g][1,3]dioxolo[4,5-c]isochromene-2,6,11-trione

  • Molecular FormulaC15H10O7
  • Average mass302.236 Da
  • Monoisotopic mass302.042664 Da
  • ChemSpider ID8216129
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3aS,5S,11bS)-7-Hydroxy-5-methyl-5,11b-dihydro-3aH-benzo[g][1,3]dioxolo[4,5-c]isochromen-2,6,11-trion [German] [ACD/IUPAC Name]
(3aS,5S,11bS)-7-Hydroxy-5-methyl-5,11b-dihydro-3aH-benzo[g][1,3]dioxolo[4,5-c]isochromene-2,6,11-trione [ACD/IUPAC Name]
(3aS,5S,11bS)-7-Hydroxy-5-méthyl-5,11b-dihydro-3aH-benzo[g][1,3]dioxolo[4,5-c]isochromène-2,6,11-trione [French] [ACD/IUPAC Name]
5H-1,3-Dioxolo[4,5-b]naphtho[2,3-d]pyran-2,6,11-trione, 3a,11b-dihydro-7-hydroxy-5-methyl-, (3aS,5S,11bS)- [ACD/Index Name]
(3aS,5S,11bS)-7-Hydroxy-5-methyl-3aH-benzo[g][1,3]dioxolo[4,5-c]isochromene-2,6,11(5H,11bH)-trione
(3AS,5S,11bS)-7-Hydroxy-5-methyl-3aH-benzo[g][1,3]-dioxolo[4,5-c]isochromene-2,6,11(5H,11bH)-trione
MFCD00865583 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 657.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 255.8±25.0 °C
Index of Refraction: 1.678
Molar Refractivity: 68.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 54.00
ACD/KOC (pH 5.5): 588.05
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 6.45
ACD/KOC (pH 7.4): 70.20
Polar Surface Area: 99 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 182.3±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-013  (Modified Grain method)
    Subcooled liquid VP: 5.97E-011 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):  1.905e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57044 mg/L

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

 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]:  5.511E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3858
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1765
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3717
 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):  7.96E-009 Pa (5.97E-011 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  377 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7705 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.301 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.35
      Log Koc:  1.239 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.412E+010  hours   (3.505E+009 days)
    Half-Life from Model Lake : 9.177E+011  hours   (3.824E+010 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       0.00387         2.06         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 981 hr




                    

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