ChemSpider 2D Image | 9-hydroxyiminofluorene-2,7-disulfonamide | C13H11N3O5S2

9-hydroxyiminofluorene-2,7-disulfonamide

  • Molecular FormulaC13H11N3O5S2
  • Average mass353.374 Da
  • Monoisotopic mass353.014008 Da
  • ChemSpider ID2353231

More details:

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

9-(Hydroxyimino)-9H-fluoren-2,7-disulfonamid [German] [ACD/IUPAC Name]
9-(Hydroxyimino)-9H-fluorene-2,7-disulfonamide [ACD/IUPAC Name]
9-(Hydroxyimino)-9H-fluorène-2,7-disulfonamide [French] [ACD/IUPAC Name]
9H-Fluorene-2,7-disulfonamide, 9-(hydroxyimino)- [ACD/Index Name]
9-hydroxyiminofluorene-2,7-disulfonamide
321685-35-2 [RN]
9-(hydroxyimino)fluorene-2,7-disulfonamide
9-Hydroxyimino-9H-fluorene-2,7-disulfonic acid diamide
AC1MJTPX
CHEMBL1373719
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00291867 [DBID]
ZINC03109784 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 759.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 116.0±3.0 kJ/mol
    Flash Point: 412.9±35.7 °C
    Index of Refraction: 1.797
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -0.39
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.80
    ACD/KOC (pH 5.5): 52.94
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.78
    ACD/KOC (pH 7.4): 52.35
    Polar Surface Area: 170 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 90.6±7.0 dyne/cm
    Molar Volume: 192.5±7.0 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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-016  (Modified Grain method)
    Subcooled liquid VP: 2.58E-013 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):  213
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.261 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -14.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5793
   Biowin2 (Non-Linear Model)     :   0.1182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2898
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  3.44E-011 Pa (2.58E-013 mm Hg)
  Log Koa (Koawin est  ): 14.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+004 
       Octanol/air (Koa) model:  238 
   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 =   1.7376 E-12 cm3/molecule-sec
      Half-Life =     6.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.972E+004
      Log Koc:  4.473 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+013  hours   (7.42E+011 days)
    Half-Life from Model Lake : 1.943E+014  hours   (8.095E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00505         148          1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

    Click to predict properties on the Chemicalize site


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