ChemSpider 2D Image | Methyl 2,3,4-triacetoxy-5-hydroxy-6-oxo-6H-benzo[7]annulene-8-carboxylate | C19H16O10

Methyl 2,3,4-triacetoxy-5-hydroxy-6-oxo-6H-benzo[7]annulene-8-carboxylate

  • Molecular FormulaC19H16O10
  • Average mass404.324 Da
  • Monoisotopic mass404.074341 Da
  • ChemSpider ID10161423

More details:

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

2,3,4-Triacétoxy-5-hydroxy-6-oxo-6H-benzo[7]annulène-8-carboxylate de méthyle [French] [ACD/IUPAC Name]
6H-Benzocycloheptene-8-carboxylic acid, 2,3,4-tris(acetyloxy)-5-hydroxy-6-oxo-, methyl ester [ACD/Index Name]
Methyl 2,3,4-triacetoxy-5-hydroxy-6-oxo-6H-benzo[7]annulene-8-carboxylate [ACD/IUPAC Name]
Methyl-2,3,4-triacetoxy-5-hydroxy-6-oxo-6H-benzo[7]annulen-8-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 469.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.4±6.0 kJ/mol
Flash Point: 160.1±22.2 °C
Index of Refraction: 1.590
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 42.14
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.34
Polar Surface Area: 143 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 275.5±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-013  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  420.6
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2178.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -15.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4173
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0040  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2875  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1833
   Biowin6 (MITI Non-Linear Model):   0.9333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7255
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.06E-008 Pa (7.97E-011 mm Hg)
  Log Koa (Koawin est  ): 16.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  2.81E+003 
   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 = 220.4845 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   117.625000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.030 Min
   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    :  82.42
      Log Koc:  1.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.502E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.818  days   
  Kb Half-Life at pH 7:     178.183  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.771E+013  hours   (2.405E+012 days)
    Half-Life from Model Lake : 6.296E+014  hours   (2.623E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.1e-006        0.195        1000       
   Water     34.7            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr

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