ChemSpider 2D Image | (1R,2S,3R,4S)-3-Acetoxy-11-diazonio-2,4,10-trihydroxy-2-methyl-9-oxo-1-(propionyloxy)-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olate | C23H20N2O9

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

  • Molecular FormulaC23H20N2O9
  • Average mass468.413 Da
  • Monoisotopic mass468.116882 Da
  • ChemSpider ID170884

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3R,4S)-3-Acetoxy-11-diazonio-2,4,10-trihydroxy-2-methyl-9-oxo-1-(propionyloxy)-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olat [German] [ACD/IUPAC Name]
(1R,2S,3R,4S)-3-Acetoxy-11-diazonio-2,4,10-trihydroxy-2-methyl-9-oxo-1-(propionyloxy)-2,3,4,9-tetrahydro-1H-benzo[b]fluoren-5-olate [ACD/IUPAC Name]
(1R,2S,3R,4S)-3-Acétoxy-11-diazonio-2,4,10-trihydroxy-2-méthyl-9-oxo-1-(propionyloxy)-2,3,4,9-tétrahydro-1H-benzo[b]fluorén-5-olate [French] [ACD/IUPAC Name]
1H-Benzo[b]fluorene-11-diazonium, 3-(acetyloxy)-2,3,4,9-tetrahydro-2,4,5,10-tetrahydroxy-2-methyl-9-oxo-1-(1-oxopropoxy)-, inner salt, (1R,2S,3R,4S)- [ACD/Index Name]
(1R,2S,3R,4S)-3-(ACETYLOXY)-11-(DIAZYN-1-IUM-1-YL)-2,4,10-TRIHYDROXY-2-METHYL-5,9-DIOXO-1-(PROPANOYLOXY)-1H,2H,3H,4H,5H,9H,11H-CYCLOHEXA[B]FLUOREN-11-IDE
(1R,2S,3R,4S)-3-(ACETYLOXY)-11-(DIAZYN-1-IUM-1-YL)-2,4,10-TRIHYDROXY-2-METHYL-5,9-DIOXO-1-(PROPANOYLOXY)-1H,3H,4H,11H-CYCLOHEXA[B]FLUOREN-11-IDE
11H-Benzo(b)fluorene-5,10-dione, 2,3,4,11-tetrahydro-3-(acetyloxy)-11-diazo-2-methyl-1-(1-oxopropoxy)-2,4,9-trihydroxy-, (1R-(1-α,2-α,3-β,4-α))-
156429-14-0 [RN]
1H-Benzo[b]fluorene-5,10-dione,3-(acetyloxy)-11-diazo-2,3,4,11-tetrahydro-2,4,9-trihydroxy-2-methyl-1-(1-oxopropoxy)-,[1R-(1a,2a,3b,4a)]- (9CI)
FL 120C'
More...

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: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#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: 182 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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  816.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-026  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  3239
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20500 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 :   5.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.001E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -16.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3253
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8024
   Biowin6 (MITI Non-Linear Model):   0.1501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2766
 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):  3.23E-020 Pa (2.42E-022 mm Hg)
  Log Koa (Koawin est  ): 16.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+013 
       Octanol/air (Koa) model:  2.92E+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 = 305.3467 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.221 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    :  62.83
      Log Koc:  1.798 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.174E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.245  years  
  Kb Half-Life at pH 7:      42.453  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+015  hours   (8.898E+013 days)
    Half-Life from Model Lake :  2.33E+016  hours   (9.707E+014 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       0.0315          0.401        1000       
   Water     53.2            900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 599 hr

Click to predict properties on the Chemicalize site


Advertisement