ChemSpider 2D Image | N-(9H-Fluoren-2-yl)nicotinamide | C19H14N2O

N-(9H-Fluoren-2-yl)nicotinamide

  • Molecular FormulaC19H14N2O
  • Average mass286.327 Da
  • Monoisotopic mass286.110626 Da
  • ChemSpider ID814829

More details:

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

3-Pyridinecarboxamide, N-9H-fluoren-2-yl- [ACD/Index Name]
N-(9H-Fluoren-2-yl)nicotinamid [German] [ACD/IUPAC Name]
N-(9H-Fluoren-2-yl)nicotinamide [ACD/IUPAC Name]
N-(9H-Fluorén-2-yl)nicotinamide [French] [ACD/IUPAC Name]
18512-39-5 [RN]
AC1LIPAI
AGN-PC-0JY9IS
CHEMBL1558553
HMS2664J03
MLS000764879
More...

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

BAS 01066454 [DBID]
ZINC00529062 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 419.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.7±25.4 °C
    Index of Refraction: 1.714
    Molar Refractivity: 86.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 253.33
    ACD/KOC (pH 5.5): 1827.30
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 254.06
    ACD/KOC (pH 7.4): 1832.52
    Polar Surface Area: 42 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 220.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.57E-008 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):  20.67
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7215
   Biowin2 (Non-Linear Model)     :   0.6395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2232  (months      )
   Biowin4 (Primary Survey Model) :   3.5528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0180
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1965
 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-005 Pa (9.57E-008 mm Hg)
  Log Koa (Koawin est  ): 14.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  57.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.8302 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 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): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.758E+004
      Log Koc:  4.830 

 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 = 1.872 (BCF = 74.53)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.326E+009  hours   (1.803E+008 days)
    Half-Life from Model Lake :  4.72E+010  hours   (1.967E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.5e-005        0.834        1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement