ChemSpider 2D Image | (1R,2R,3R,4S)-1,2,3-Triacetoxy-11-diazonio-4,10-dihydroxy-2-methyl-9-oxo-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olate | C24H20N2O10

(1R,2R,3R,4S)-1,2,3-Triacetoxy-11-diazonio-4,10-dihydroxy-2-methyl-9-oxo-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olate

  • Molecular FormulaC24H20N2O10
  • Average mass496.423 Da
  • Monoisotopic mass496.111786 Da
  • ChemSpider ID142159
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2R,3R,4S)-1,2,3-Triacetoxy-11-diazonio-4,10-dihydroxy-2-methyl-9-oxo-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olat [German] [ACD/IUPAC Name]
(1R,2R,3R,4S)-1,2,3-Triacetoxy-11-diazonio-4,10-dihydroxy-2-methyl-9-oxo-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olate [ACD/IUPAC Name]
(1R,2R,3R,4S)-1,2,3-Triacétoxy-11-diazonio-4,10-dihydroxy-2-méthyl-9-oxo-2,3,4,9-tétrahydro-1H-benzo[b]fluorén-5-olate [French] [ACD/IUPAC Name]
1H-Benzo[b]fluorene-11-diazonium, 1,2,3-tris(acetyloxy)-2,3,4,9-tetrahydro-4,5,10-trihydroxy-2-methyl-9-oxo-, inner salt, (1R,2R,3R,4S)- [ACD/Index Name]
(1R,2R,3R,4S)-1,2,3-TRIS(ACETYLOXY)-11-(DIAZYN-1-IUM-1-YL)-4,10-DIHYDROXY-2-METHYL-5,9-DIOXO-1H,2H,3H,4H,5H,9H,11H-CYCLOHEXA[B]FLUOREN-11-IDE
(1R,2R,3R,4S)-1,2,3-TRIS(ACETYLOXY)-11-(DIAZYN-1-IUM-1-YL)-4,10-DIHYDROXY-2-METHYL-5,9-DIOXO-1H,3H,4H,11H-CYCLOHEXA[B]FLUOREN-11-IDE
2,3,4-Tri(acetyloxy)-1,2,3,4,6,11-hexahydro-1,7-dihydroxy-3-methyl-6,11-dioxo-5H-benzo(b)carbazole-5-nitrile
2-[di(propan-2-yl)amino]acetonitrile
35303-12-9 [RN]
5-21-13-00704 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0505520 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 7
#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: 188 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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  819.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-026  (Modified Grain method)
    Subcooled liquid VP: 1.81E-022 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):  780.7
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3366.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.968E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -17.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4862
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7903  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0138
   Biowin6 (MITI Non-Linear Model):   0.3761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3429
 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):  2.41E-020 Pa (1.81E-022 mm Hg)
  Log Koa (Koawin est  ): 17.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+014 
       Octanol/air (Koa) model:  1.97E+005 
   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 = 286.6953 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.862 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.842503 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.041 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    :  184.2
      Log Koc:  2.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.171E-002  L/mol-sec
  Kb Half-Life at pH 8:     155.132  days   
  Kb Half-Life at pH 7:       4.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.487E+016  hours   (1.87E+015 days)
    Half-Life from Model Lake : 4.895E+017  hours   (2.04E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0541          0.413        1000       
   Water     46.5            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 359 hr




                    

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