ChemSpider 2D Image | 4-methyl-2,6-dimorpholinonicotinonitrile | C15H20N4O2

4-methyl-2,6-dimorpholinonicotinonitrile

  • Molecular FormulaC15H20N4O2
  • Average mass288.345 Da
  • Monoisotopic mass288.158630 Da
  • ChemSpider ID296759

More details:

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

3-Pyridinecarbonitrile, 4-methyl-2,6-di-4-morpholinyl- [ACD/Index Name]
4-Methyl-2,6-di(4-morpholinyl)nicotinonitril [German] [ACD/IUPAC Name]
4-Methyl-2,6-di(4-morpholinyl)nicotinonitrile [ACD/IUPAC Name]
4-Méthyl-2,6-di(4-morpholinyl)nicotinonitrile [French] [ACD/IUPAC Name]
4-methyl-2,6-dimorpholinonicotinonitrile
51560-95-3 [RN]
4-methyl-2,6-dimorpholin-4-ylpyridine-3-carbonitrile
MFCD00124888
MLS003116039

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

NSC341981 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.5±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 77.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 2.75
    ACD/KOC (pH 5.5): 51.18
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.83
    ACD/KOC (pH 7.4): 164.08
    Polar Surface Area: 62 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 227.1±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-008  (Modified Grain method)
    Subcooled liquid VP: 3.24E-006 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):  242.5
       log Kow used: 1.76 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -13.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2879
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6838  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0668
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6144
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 15.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.7740 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.017 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.25
      Log Koc:  1.571 

 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 = 0.659 (BCF = 4.558)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+012  hours   (4.644E+010 days)
    Half-Life from Model Lake : 1.216E+013  hours   (5.066E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       6.56e-009       0.734        1000       
   Water     30.2            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.46e+003 hr

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