ChemSpider 2D Image | MFCD01692391 | C16H18N4

MFCD01692391

  • Molecular FormulaC16H18N4
  • Average mass266.341 Da
  • Monoisotopic mass266.153137 Da
  • ChemSpider ID574762

More details:

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

137440-93-8 [RN]
2-(Benzylamino)-4-(dimethylamino)-6-methylnicotinonitril [German] [ACD/IUPAC Name]
2-(Benzylamino)-4-(dimethylamino)-6-methylnicotinonitrile [ACD/IUPAC Name]
2-(Benzylamino)-4-(diméthylamino)-6-méthylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-[(phenylmethyl)amino]- [ACD/Index Name]
4-(Dimethylamino)-6-methyl-2-[(phenylmethyl)amino]-3-pyridinecarbonitrile
MFCD01692391
2-(benzylamino)-4-(dimethylamino)-6-methyl-nicotinonitrile
2-(benzylamino)-4-(dimethylamino)-6-methylpyridine-3-carbonitrile
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-((phenylmethyl)amino)-
More...

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

BRN 5440409 [DBID]
EU-0081161 [DBID]
MLS000036165 [DBID]
SMR000041673 [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: 470.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.5±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 79.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 55.21
    ACD/KOC (pH 5.5): 355.38
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 352.77
    ACD/KOC (pH 7.4): 2270.62
    Polar Surface Area: 52 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 231.7±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-007  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  15.6
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.009E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5169
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8714  (months      )
   Biowin4 (Primary Survey Model) :   2.9195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2487
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7682
 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):  0.000977 Pa (7.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0998 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3518 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7297
      Log Koc:  3.863 

 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 = 1.846 (BCF = 70.21)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+010  hours   (5.316E+008 days)
    Half-Life from Model Lake : 1.392E+011  hours   (5.799E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       4.17e-007       1.21         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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