ChemSpider 2D Image | 2-Amino-4-(cyanomethyl)-6-(1-pyrrolidinyl)-3,5-pyridinedicarbonitrile | C13H12N6

2-Amino-4-(cyanomethyl)-6-(1-pyrrolidinyl)-3,5-pyridinedicarbonitrile

  • Molecular FormulaC13H12N6
  • Average mass252.275 Da
  • Monoisotopic mass252.112350 Da
  • ChemSpider ID2877358

More details:

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

2-Amino-4-(cyanmethyl)-6-(1-pyrrolidinyl)-3,5-pyridindicarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(cyanomethyl)-6-(1-pyrrolidinyl)-3,5-pyridinedicarbonitrile [ACD/IUPAC Name]
2-Amino-4-(cyanométhyl)-6-(1-pyrrolidinyl)-3,5-pyridinedicarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(cyanomethyl)-6-(pyrrolidin-1-yl)pyridine-3,5-dicarbonitrile
3,5-Pyridinedicarbonitrile, 2-amino-4-(cyanomethyl)-6-(1-pyrrolidinyl)- [ACD/Index Name]
2-amino-4-(cyanomethyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
649570-83-2 [RN]
6-amino-4-(cyanomethyl)-2-pyrrolidinylpyridine-3,5-dicarbonitrile
AC1MUMQI
AGN-PC-0KXVBE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 566.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.6±30.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.27
    ACD/KOC (pH 5.5): 81.26
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.27
    ACD/KOC (pH 7.4): 81.26
    Polar Surface Area: 114 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 88.0±5.0 dyne/cm
    Molar Volume: 185.2±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.05E-007 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):  745.9
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -16.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9549
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7906  (months      )
   Biowin4 (Primary Survey Model) :   2.8730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0762
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3629
 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):  2.73E-005 Pa (2.05E-007 mm Hg)
  Log Koa (Koawin est  ): 17.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  1.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0747 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6023
      Log Koc:  3.780 

 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 = 0.403 (BCF = 2.531)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.045E+014  hours   (2.935E+013 days)
    Half-Life from Model Lake : 7.685E+015  hours   (3.202E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       8.23e-011       4.14         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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