ChemSpider 2D Image | N,N'-9H-Fluorene-2,7-diyldicyclopentanecarboxamide | C25H28N2O2

N,N'-9H-Fluorene-2,7-diyldicyclopentanecarboxamide

  • Molecular FormulaC25H28N2O2
  • Average mass388.502 Da
  • Monoisotopic mass388.215088 Da
  • ChemSpider ID4465547

More details:






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

Cyclopentanecarboxamide, N,N'-9H-fluorene-2,7-diylbis- [ACD/Index Name]
N,N'-9H-Fluoren-2,7-diyldicyclopentancarboxamid [German] [ACD/IUPAC Name]
N,N'-9H-Fluorene-2,7-diyldicyclopentanecarboxamide [ACD/IUPAC Name]
N,N'-9H-Fluorène-2,7-diyldicyclopentanecarboxamide [French] [ACD/IUPAC Name]
881591-00-0 [RN]
cyclopentyl-N-[7-(cyclopentylcarbonylamino)fluoren-2-yl]carboxamide
MFCD07658276
N-(7-cyclopentaneamido-9H-fluoren-2-yl)cyclopentanecarboxamide
N-[7-(cyclopentanecarbonylamino)-9H-fluoren-2-yl]cyclopentanecarboxamide

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

A4077/0173725 [DBID]
ZINC04783704 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 684.0±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 228.4±29.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 114.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3184.69
    ACD/KOC (pH 5.5): 11196.54
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3184.85
    ACD/KOC (pH 7.4): 11197.09
    Polar Surface Area: 58 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 304.1±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) =  5.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  620.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  269.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.34E-014  (Modified Grain method)
        Subcooled liquid VP: 2.09E-011 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):  0.1089
           log Kow used: 5.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.82101 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.01E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.037E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.29  (KowWin est)
      Log Kaw used:  -9.910  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.200
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0376
       Biowin2 (Non-Linear Model)     :   0.9693
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1573  (months      )
       Biowin4 (Primary Survey Model) :   3.6295  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0202
       Biowin6 (MITI Non-Linear Model):   0.0069
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8095
     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):  2.79E-009 Pa (2.09E-011 mm Hg)
      Log Koa (Koawin est  ): 15.200
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.08E+003 
           Octanol/air (Koa) model:  389 
       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 = 214.8494 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.597 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    :  2.612E+005
          Log Koc:  5.417 
    
     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 = 3.375 (BCF = 2373)
           log Kow used: 5.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.834E+008  hours   (1.597E+007 days)
        Half-Life from Model Lake : 4.183E+009  hours   (1.743E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.99  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.26  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       0.0128          0.734        1000       
       Water     6.77            1.44e+003    1000       
       Soil      55              2.88e+003    1000       
       Sediment  38.2            1.3e+004     0          
         Persistence Time: 2.61e+003 hr
    
    
    
    
                        

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