ChemSpider 2D Image | 9-(Hydroxyimino)-9H-fluorene-3,6-disulfonamide | C13H11N3O5S2

9-(Hydroxyimino)-9H-fluorene-3,6-disulfonamide

  • Molecular FormulaC13H11N3O5S2
  • Average mass353.374 Da
  • Monoisotopic mass353.014008 Da
  • ChemSpider ID1727190

More details:






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

9-(Hydroxyimino)-9H-fluoren-3,6-disulfonamid [German] [ACD/IUPAC Name]
9-(Hydroxyimino)-9H-fluorene-3,6-disulfonamide [ACD/IUPAC Name]
9-(Hydroxyimino)-9H-fluorène-3,6-disulfonamide [French] [ACD/IUPAC Name]
9H-Fluorene-3,6-disulfonamide, 9-(hydroxyimino)- [ACD/Index Name]

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

ZINC03171137 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 702.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.4±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): 1.77
ACD/KOC (pH 7.4): 52.26
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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-015  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  280.3
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1111.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.320E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -13.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.650
      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)    :  -0.2959
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3292
 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):  1.31E-010 Pa (9.81E-013 mm Hg)
  Log Koa (Koawin est  ): 13.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+004 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.6134 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 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    :  1.803E+004
      Log Koc:  4.256 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+012  hours   (8.003E+010 days)
    Half-Life from Model Lake : 2.095E+013  hours   (8.731E+011 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       0.0104          1.05         1000       
   Water     46.6            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 909 hr




                    

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