ChemSpider 2D Image | N,N'-Bis(3-pyridinylmethyl)octanediamide | C20H26N4O2

N,N'-Bis(3-pyridinylmethyl)octanediamide

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID2354190

More details:

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

N,N'-Bis(3-pyridinylmethyl)octandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-pyridinylmethyl)octanediamide [ACD/IUPAC Name]
N,N'-Bis(3-pyridinylméthyl)octanediamide [French] [ACD/IUPAC Name]
Octanediamide, N1,N8-bis(3-pyridinylmethyl)- [ACD/Index Name]
330978-50-2 [RN]
MFCD00366326
N-(3-pyridylmethyl)-N'-(3-pyridylmethyl)octane-1,8-diamide
N,N'-bis(pyridin-3-ylmethyl)octanediamide
Octanedioic acid bis-[(pyridin-3-ylmethyl)-amide]

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

BAS 00314796 [DBID]
ZINC04595475 [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: 677.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.4±31.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 3.92
    ACD/KOC (pH 5.5): 86.36
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.98
    ACD/KOC (pH 7.4): 109.66
    Polar Surface Area: 84 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 313.3±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  9577
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2802.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -16.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6900
   Biowin2 (Non-Linear Model)     :   0.5204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8791  (months      )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0948
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3603
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 17.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  1.87E+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 =  34.0077 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.774 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    :  3.351E+005
      Log Koc:  5.525 

 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 = 0.277 (BCF = 1.894)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+015  hours   (7.693E+013 days)
    Half-Life from Model Lake : 2.014E+016  hours   (8.393E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.77e-008       7.55         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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