ChemSpider 2D Image | MFCD00687442 | C19H22N2O7S2

MFCD00687442

  • Molecular FormulaC19H22N2O7S2
  • Average mass454.517 Da
  • Monoisotopic mass454.086853 Da
  • ChemSpider ID2135061

More details:

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

9H-Fluorene-2,7-disulfonamide, N2,N7-bis(3-hydroxypropyl)-9-oxo- [ACD/Index Name]
9-Oxo-9H-fluorene-2,7-disulfonic acid bis-[(3-hydroxy-propyl)-amide]
MFCD00687442
N,N'-Bis(3-hydroxypropyl)-9-oxo-9H-fluoren-2,7-disulfonamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-hydroxypropyl)-9-oxo-9H-fluorene-2,7-disulfonamide [ACD/IUPAC Name]
N,N'-Bis(3-hydroxypropyl)-9-oxo-9H-fluorène-2,7-disulfonamide [French] [ACD/IUPAC Name]
2,7-bis{[(3-hydroxypropyl)amino]sulfonyl}fluoren-9-one
2-N,7-N-bis(3-hydroxypropyl)-9-oxofluorene-2,7-disulfonamide
321944-54-1 [RN]
AC1MEQNE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00390199 [DBID]
BIM-0005948.P001 [DBID]
CBMicro_005959 [DBID]
MLS000523264 [DBID]
SMR000123242 [DBID]
ZINC01833115 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 754.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.4±3.0 kJ/mol
    Flash Point: 410.2±35.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 109.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.72
    ACD/KOC (pH 5.5): 51.20
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.71
    ACD/KOC (pH 7.4): 51.01
    Polar Surface Area: 167 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 307.1±3.0 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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-020  (Modified Grain method)
    Subcooled liquid VP: 2.23E-017 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):  1.712
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.834E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -17.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8555
   Biowin2 (Non-Linear Model)     :   0.1594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1458
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2931
 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):  2.97E-015 Pa (2.23E-017 mm Hg)
  Log Koa (Koawin est  ): 18.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+009 
       Octanol/air (Koa) model:  5.47E+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 =  33.8362 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.793 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    :  69.77
      Log Koc:  1.844 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+016  hours   (6.244E+014 days)
    Half-Life from Model Lake : 1.635E+017  hours   (6.811E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.079           7.59         1000       
   Water     42.9            900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 944 hr

    Click to predict properties on the Chemicalize site


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