ChemSpider 2D Image | MFCD00519169 | C23H20N2O6S2

MFCD00519169

  • Molecular FormulaC23H20N2O6S2
  • Average mass484.545 Da
  • Monoisotopic mass484.076263 Da
  • ChemSpider ID850267

More details:

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

9H-Fluorene-2,7-disulfonamide, N2,N7-bis(2-furanylmethyl)- [ACD/Index Name]
9H-Fluorene-2,7-disulfonic acid bis-[(furan-2-ylmethyl)-amide]
MFCD00519169
N,N'-Bis(2-furylmethyl)-9H-fluoren-2,7-disulfonamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-furylmethyl)-9H-fluorene-2,7-disulfonamide [ACD/IUPAC Name]
N,N'-Bis(2-furylméthyl)-9H-fluorène-2,7-disulfonamide [French] [ACD/IUPAC Name]
N,N'-bis(furan-2-ylmethyl)-9H-fluorene-2,7-disulfonamide
(2-furylmethyl)[(7-{[(2-furylmethyl)amino]sulfonyl}fluoren-2-yl)sulfonyl]amine
CHEMBL381093
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL381093/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00313385 [DBID]
ZINC00626002 [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: 721.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.1±35.7 °C
Index of Refraction: 1.649
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.17
ACD/KOC (pH 5.5): 1853.68
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.58
ACD/KOC (pH 7.4): 1842.27
Polar Surface Area: 135 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 336.5±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  0.6034
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5715
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0535  (months      )
   Biowin4 (Primary Survey Model) :   3.0801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8039
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3798
 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):  8.75E-010 Pa (6.56E-012 mm Hg)
  Log Koa (Koawin est  ): 14.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E+003 
       Octanol/air (Koa) model:  106 
   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 = 434.7202 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.715 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.858E+006
      Log Koc:  6.768 

 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 = 2.161 (BCF = 144.9)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.325E+009  hours   (1.802E+008 days)
    Half-Life from Model Lake : 4.718E+010  hours   (1.966E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0124          0.451        1000       
   Water     13.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  2.06            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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