ChemSpider 2D Image | N,N'-Bis(2-methoxyethyl)-9-oxo-9H-fluorene-2,7-disulfonamide | C19H22N2O7S2

N,N'-Bis(2-methoxyethyl)-9-oxo-9H-fluorene-2,7-disulfonamide

  • Molecular FormulaC19H22N2O7S2
  • Average mass454.517 Da
  • Monoisotopic mass454.086853 Da
  • ChemSpider ID1467548

More details:

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

9H-Fluorene-2,7-disulfonamide, N2,N7-bis(2-methoxyethyl)-9-oxo- [ACD/Index Name]
9-Oxo-9H-fluorene-2,7-disulfonic acid bis-[(2-methoxy-ethyl)-amide]
N,N'-Bis(2-methoxyethyl)-9-oxo-9H-fluoren-2,7-disulfonamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-methoxyethyl)-9-oxo-9H-fluorene-2,7-disulfonamide [ACD/IUPAC Name]
N,N'-Bis(2-méthoxyéthyl)-9-oxo-9H-fluorène-2,7-disulfonamide [French] [ACD/IUPAC Name]
2-N,7-N-bis(2-methoxyethyl)-9-oxofluorene-2,7-disulfonamide
327061-07-4 [RN]
N2,N7-bis(2-methoxyethyl)-9-oxo-9H-fluorene-2,7-disulfonamide

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

BAS 03245956 [DBID]
MLS000111845 [DBID]
SMR000107764 [DBID]
ZINC02284346 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 672.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.3±34.3 °C
    Index of Refraction: 1.595
    Molar Refractivity: 110.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.83
    ACD/KOC (pH 5.5): 165.44
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.73
    ACD/KOC (pH 7.4): 163.63
    Polar Surface Area: 145 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 324.8±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-014  (Modified Grain method)
    Subcooled liquid VP: 9.59E-012 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):  1.679
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.984E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -15.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1567
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1549  (months      )
   Biowin4 (Primary Survey Model) :   3.1503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2716
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6981
 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):  1.28E-009 Pa (9.59E-012 mm Hg)
  Log Koa (Koawin est  ): 16.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+003 
       Octanol/air (Koa) model:  9.64E+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 =  77.7986 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 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    :  225.8
      Log Koc:  2.354 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+014  hours   (1.075E+013 days)
    Half-Life from Model Lake : 2.813E+015  hours   (1.172E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.42e-006       3.3          1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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