ChemSpider 2D Image | 3-(2-Methyl-2-propanyl)-N,N'-bis(4-methyl-2-pyridinyl)hexanediamide | C22H30N4O2

3-(2-Methyl-2-propanyl)-N,N'-bis(4-methyl-2-pyridinyl)hexanediamide

  • Molecular FormulaC22H30N4O2
  • Average mass382.499 Da
  • Monoisotopic mass382.236877 Da
  • ChemSpider ID4466898

More details:

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

3-(2-Methyl-2-propanyl)-N,N'-bis(4-methyl-2-pyridinyl)hexandiamid [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)-N,N'-bis(4-methyl-2-pyridinyl)hexanediamide [ACD/IUPAC Name]
3-(2-Méthyl-2-propanyl)-N,N'-bis(4-méthyl-2-pyridinyl)hexanediamide [French] [ACD/IUPAC Name]
Hexanediamide, 3-(1,1-dimethylethyl)-N1,N6-bis(4-methyl-2-pyridinyl)- [ACD/Index Name]
3-(tert-butyl)-N-(4-methyl(2-pyridyl))-N'-(4-methyl(2-pyridyl))hexane-1,6-diamide
3-tert-butyl-N,N'-bis(4-methylpyridin-2-yl)hexanediamide
893776-26-6 [RN]
hexanediamide, 3-(1,1-dimethylethyl)-N,N'-bis(4-methyl-2-pyridinyl)-
MFCD07800477

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

A4117/0175523 [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: 639.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.6±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 506.95
    ACD/KOC (pH 5.5): 2928.03
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 554.62
    ACD/KOC (pH 7.4): 3203.39
    Polar Surface Area: 84 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 335.0±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.6107
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -15.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6020
   Biowin2 (Non-Linear Model)     :   0.2920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4553  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0591
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9945
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  1.4E+007 
   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 =  30.7259 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.177 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    :  1.605E+005
      Log Koc:  5.205 

 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 = 2.734 (BCF = 541.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.235E+013  hours   (3.848E+012 days)
    Half-Life from Model Lake : 1.007E+015  hours   (4.198E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       3.03e-007       8.35         1000       
   Water     3.62            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  5               3.89e+004    0          
     Persistence Time: 8.54e+003 hr

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