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ChemSpider 2D Image | N,N'-1,7-Heptanediyldinicotinamide | C19H24N4O2

N,N'-1,7-Heptanediyldinicotinamide

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID1266095

More details:

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

3-Pyridinecarboxamide, N,N'-1,7-heptanediylbis- [ACD/Index Name]
N,N'-1,7-Heptandiyldinicotinamid [German] [ACD/IUPAC Name]
N,N'-1,7-Heptanediyldinicotinamide [ACD/IUPAC Name]
N,N'-1,7-Heptanediyldinicotinamide [French] [ACD/IUPAC Name]
N,N'-Heptane-1,7-diyldinicotinamide
77091-28-2 [RN]
N,N'-heptane-1,7-diyldipyridine-3-carboxamide
N-[7-(PYRIDIN-3-YLFORMAMIDO)HEPTYL]PYRIDINE-3-CARBOXAMIDE
N-[7-(pyridine-3-carbonylamino)heptyl]pyridine-3-carboxamide
N-{7-[(pyridin-3-yl)formamido]heptyl}pyridine-3-carboxamide

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

BAS 00223244 [DBID]
ZINC01541029 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 658.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 351.9±27.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.40
    ACD/KOC (pH 5.5): 221.82
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.64
    ACD/KOC (pH 7.4): 225.92
    Polar Surface Area: 84 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 300.0±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-013  (Modified Grain method)
    Subcooled liquid VP: 2.69E-010 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):  104.2
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.217E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -15.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6966
   Biowin2 (Non-Linear Model)     :   0.5698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9101  (months      )
   Biowin4 (Primary Survey Model) :   3.7300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2973
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4010
 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):  3.59E-008 Pa (2.69E-010 mm Hg)
  Log Koa (Koawin est  ): 17.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.6 
       Octanol/air (Koa) model:  1.78E+005 
   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 =  28.1601 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.558 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    :  3.159E+004
      Log Koc:  4.500 

 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 = 0.952 (BCF = 8.948)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+014  hours   (9.436E+012 days)
    Half-Life from Model Lake : 2.471E+015  hours   (1.029E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.77e-007       9.12         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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