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ChemSpider 2D Image | N,N'-9H-Fluorene-2,7-diylbis(4-nitrobenzamide) | C27H18N4O6

N,N'-9H-Fluorene-2,7-diylbis(4-nitrobenzamide)

  • Molecular FormulaC27H18N4O6
  • Average mass494.455 Da
  • Monoisotopic mass494.122620 Da
  • ChemSpider ID2348267

More details:

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

Benzamide, N,N'-9H-fluorene-2,7-diylbis[4-nitro- [ACD/Index Name]
N,N'-9H-Fluoren-2,7-diylbis(4-nitrobenzamid) [German] [ACD/IUPAC Name]
N,N'-9H-Fluorene-2,7-diylbis(4-nitrobenzamide) [ACD/IUPAC Name]
N,N'-9H-Fluorène-2,7-diylbis(4-nitrobenzamide) [French] [ACD/IUPAC Name]
4-NITRO-N-[7-(4-NITROBENZAMIDO)-9H-FLUOREN-2-YL]BENZAMIDE

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

BAS 00132746 [DBID]
CBDivE_005430 [DBID]
ZINC02929272 [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: 629.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.5±31.5 °C
Index of Refraction: 1.763
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2512.41
ACD/KOC (pH 5.5): 9448.88
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2512.23
ACD/KOC (pH 7.4): 9448.20
Polar Surface Area: 150 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 77.0±3.0 dyne/cm
Molar Volume: 329.8±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  776.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-019  (Modified Grain method)
    Subcooled liquid VP: 1.44E-015 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):  0.02189
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -16.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3770
   Biowin2 (Non-Linear Model)     :   0.0444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5840  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1199
 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):  1.92E-013 Pa (1.44E-015 mm Hg)
  Log Koa (Koawin est  ): 21.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+007 
       Octanol/air (Koa) model:  4.55E+008 
   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 = 197.2552 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   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
   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    :  1.972E+005
      Log Koc:  5.295 

 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 = 3.051 (BCF = 1125)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+015  hours   (5.547E+013 days)
    Half-Life from Model Lake : 1.452E+016  hours   (6.051E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0019          0.773        1000       
   Water     3.59            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  13              3.89e+004    0          
     Persistence Time: 7.65e+003 hr

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