ChemSpider 2D Image | N,N'-1,5-Pentanediyldinicotinamide | C17H20N4O2

N,N'-1,5-Pentanediyldinicotinamide

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID560366

More details:






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

3-Pyridinecarboxamide, N,N'-1,5-pentanediylbis- [ACD/Index Name]
N,N'-1,5-Pentandiyldinicotinamid [German] [ACD/IUPAC Name]
N,N'-1,5-Pentanediyldinicotinamide [ACD/IUPAC Name]
N,N'-1,5-Pentanediyldinicotinamide [French] [ACD/IUPAC Name]
77091-27-1 [RN]
C17H20N4O2
N,N'-pentane-1,5-diyldipyridine-3-carboxamide
N-[5-(PYRIDIN-3-YLFORMAMIDO)PENTYL]PYRIDINE-3-CARBOXAMIDE
N-[5-(pyridine-3-carbonylamino)pentyl]pyridine-3-carboxamide
N-{5-[(pyridin-3-yl)formamido]pentyl}pyridine-3-carboxamide

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

BAS 05594119 [DBID]
MLS000033939 [DBID]
SMR000013448 [DBID]
ZINC02341770 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 653.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.1±27.3 °C
Index of Refraction: 1.571
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 74.30
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.96
ACD/KOC (pH 7.4): 75.66
Polar Surface Area: 84 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 267.0±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  1056
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7937.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -15.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7100
   Biowin2 (Non-Linear Model)     :   0.6636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9721  (months      )
   Biowin4 (Primary Survey Model) :   3.7704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2819
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3490
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 17.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  3.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3340 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9288
      Log Koc:  3.968 

 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 = 0.195 (BCF = 1.568)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.818E+014  hours   (1.591E+013 days)
    Half-Life from Model Lake : 4.166E+015  hours   (1.736E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.66e-008       10.1         1000       
   Water     41              1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr




                    

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