ChemSpider 2D Image | 9-Diazonio-2,8-dihydroxy-10a-methyl-7,10-dioxo-2,7,10,10a-tetrahydro-1aH-benzo[6,7]fluoreno[2,3-b]oxiren-3-olate | C18H10N2O6

9-Diazonio-2,8-dihydroxy-10a-methyl-7,10-dioxo-2,7,10,10a-tetrahydro-1aH-benzo[6,7]fluoreno[2,3-b]oxiren-3-olate

  • Molecular FormulaC18H10N2O6
  • Average mass350.282 Da
  • Monoisotopic mass350.053894 Da
  • ChemSpider ID131394

More details:

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

2H-Benzo[6,7]fluoreno[2,3-b]oxirene-9-diazonium, 1a,7,10,10a-tetrahydro-2,3,8-trihydroxy-10a-methyl-7,10-dioxo-, inner salt [ACD/Index Name]
9-Diazonio-2,8-dihydroxy-10a-methyl-7,10-dioxo-2,7,10,10a-tetrahydro-1aH-benzo[6,7]fluoreno[2,3-b]oxiren-3-olat [German] [ACD/IUPAC Name]
9-Diazonio-2,8-dihydroxy-10a-methyl-7,10-dioxo-2,7,10,10a-tetrahydro-1aH-benzo[6,7]fluoreno[2,3-b]oxiren-3-olate [ACD/IUPAC Name]
9-Diazonio-2,8-dihydroxy-10a-méthyl-7,10-dioxo-2,7,10,10a-tétrahydro-1aH-benzo[6,7]fluoréno[2,3-b]oxirén-3-olate [French] [ACD/IUPAC Name]
120796-25-0 [RN]
3H-Benz(b)oxireno(h)carbazole-3-carbonitrile, 1a,2,4,9,10,10a-hexahydro-5,10-dihydroxy-1a-methyl-2,4,9-trioxo-, (1aS-(1aα,10β,10aα))-
Ketoanhydrokinamycin
Keto-anhydrokinamycin

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 138 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-023  (Modified Grain method)
    Subcooled liquid VP: 1.01E-019 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):  1705
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33584 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums
       Epoxides
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -15.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.0273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5229
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6225
 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):  1.35E-017 Pa (1.01E-019 mm Hg)
  Log Koa (Koawin est  ): 16.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+011 
       Octanol/air (Koa) model:  7.01E+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 = 261.2831 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.474 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.885000 E-17 cm3/molecule-sec
      Half-Life =     0.166 Days (at 7E11 mol/cm3)
      Half-Life =      3.995 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]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.079E-004  L/mol-sec
  Ka Half-Life at pH 7:    2035.926  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+014  hours   (1.197E+013 days)
    Half-Life from Model Lake : 3.134E+015  hours   (1.306E+014 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       0.058           0.789        1000       
   Water     50.5            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 625 hr

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