ChemSpider 2D Image | N,N'-(Iminodi-3,1-propanediyl)bis(6-methylnicotinamide) | C20H27N5O2

N,N'-(Iminodi-3,1-propanediyl)bis(6-methylnicotinamide)

  • Molecular FormulaC20H27N5O2
  • Average mass369.461 Da
  • Monoisotopic mass369.216461 Da
  • ChemSpider ID578117

More details:






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

3-Pyridinecarboxamide, N,N'-(iminodi-3,1-propanediyl)bis[6-methyl- [ACD/Index Name]
N,N'-(Iminodi-3,1-propandiyl)bis(6-methylnicotinamid) [German] [ACD/IUPAC Name]
N,N'-(Iminodi-3,1-propanediyl)bis(6-methylnicotinamide) [ACD/IUPAC Name]
N,N'-(Iminodi-3,1-propanediyl)bis(6-méthylnicotinamide) [French] [ACD/IUPAC Name]
N,N'-(Iminodipropane-3,1-diyl)bis(6-methylnicotinamide)
6-methyl-N-[3-({3-[(6-methylpyridin-3-yl)formamido]propyl}amino)propyl]pyridine-3-carboxamide
6-methyl-N-[3-[3-[(6-methylpyridine-3-carbonyl)amino]propylamino]propyl]pyridine-3-carboxamide
847176-86-7 [RN]
N,N'-(iminodipropane-3,1-diyl)bis(6-methylpyridine-3-carboxamide)

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

MLS000037169 [DBID]
SMR000034738 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.5±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 324.9±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-014  (Modified Grain method)
    Subcooled liquid VP: 3.64E-011 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):  402.1
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -19.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.8940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2612
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0004
 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):  4.85E-009 Pa (3.64E-011 mm Hg)
  Log Koa (Koawin est  ): 20.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  618 
       Octanol/air (Koa) model:  1.44E+008 
   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 = 109.6475 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 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    :  4.678E+004
      Log Koc:  4.670 

 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 = 0.264 (BCF = 1.838)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+018  hours   (6.303E+016 days)
    Half-Life from Model Lake :  1.65E+019  hours   (6.876E+017 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       2.47e-010       2.34         1000       
   Water     43              4.32e+003    1000       
   Soil      56.9            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.84e+003 hr




                    

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