ChemSpider 2D Image | N,N'-Bis(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)octanediamide | C20H26N4O4

N,N'-Bis(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)octanediamide

  • Molecular FormulaC20H26N4O4
  • Average mass386.445 Da
  • Monoisotopic mass386.195404 Da
  • ChemSpider ID171039

More details:

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

N,N'-Bis(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)octandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)octanediamide [ACD/IUPAC Name]
N,N'-Bis(1-méthyl-6-oxo-1,6-dihydro-3-pyridinyl)octanediamide [French] [ACD/IUPAC Name]
Octanediamide, N1,N8-bis(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)- [ACD/Index Name]
148805-97-4 [RN]
II3-Bmp6MeDNH2
N,N'-BIS(1-METHYL-6-OXOPYRIDIN-3-YL)OCTANEDIAMIDE
N,N'-Bis(5-(1-methyl-2-pyridonyl))-1,6-hexamethylenedicarboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 707.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.9±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.61
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.61
Polar Surface Area: 99 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 308.4±5.0 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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-016  (Modified Grain method)
    Subcooled liquid VP: 2.88E-013 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):  2923
       log Kow used: -1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.053E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -20.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4042
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   4.1119  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4034
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8798
 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):  3.84E-011 Pa (2.88E-013 mm Hg)
  Log Koa (Koawin est  ): 19.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+004 
       Octanol/air (Koa) model:  8.71E+006 
   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 = 103.5053 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 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    :  2.25E+005
      Log Koc:  5.352 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+019  hours   (1.789E+018 days)
    Half-Life from Model Lake : 4.685E+020  hours   (1.952E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.2e-009        2.16         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement