ChemSpider 2D Image | 6-[(6-Hydroxy-1,3-benzodioxol-5-yl)carbonyl]-8H-[1,3]dioxolo[4,5-g]chromen-8-one | C18H10O8

6-[(6-Hydroxy-1,3-benzodioxol-5-yl)carbonyl]-8H-[1,3]dioxolo[4,5-g]chromen-8-one

  • Molecular FormulaC18H10O8
  • Average mass354.267 Da
  • Monoisotopic mass354.037567 Da
  • ChemSpider ID8423022

More details:

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

6-[(6-Hydroxy-1,3-benzodioxol-5-yl)carbonyl]-8H-[1,3]dioxolo[4,5-g]chromen-8-on [German] [ACD/IUPAC Name]
6-[(6-Hydroxy-1,3-benzodioxol-5-yl)carbonyl]-8H-[1,3]dioxolo[4,5-g]chromen-8-one [ACD/IUPAC Name]
6-[(6-Hydroxy-1,3-benzodioxol-5-yl)carbonyl]-8H-[1,3]dioxolo[4,5-g]chromén-8-one [French] [ACD/IUPAC Name]
8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 6-[(6-hydroxy-1,3-benzodioxol-5-yl)carbonyl]- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 608.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 229.5±25.0 °C
Index of Refraction: 1.715
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.00
ACD/KOC (pH 5.5): 337.89
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 16.22
ACD/KOC (pH 7.4): 228.32
Polar Surface Area: 101 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 77.5±3.0 dyne/cm
Molar Volume: 212.9±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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-013  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  5.824e+004
       log Kow used: -1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  732.84 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 :   3.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -15.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0275
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5211
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8821
 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):  6.63E-009 Pa (4.97E-011 mm Hg)
  Log Koa (Koawin est  ): 14.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  453 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2211 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.060000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.539 Hrs
   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    :  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: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+014  hours   (1.185E+013 days)
    Half-Life from Model Lake : 3.103E+015  hours   (1.293E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.42e-006       0.945        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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