ChemSpider 2D Image | 6-{[2-({2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethyl}amino)ethyl]amino}nicotinonitrile | C15H18N6O

6-{[2-({2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethyl}amino)ethyl]amino}nicotinonitrile

  • Molecular FormulaC15H18N6O
  • Average mass298.343 Da
  • Monoisotopic mass298.154205 Da
  • ChemSpider ID7972056

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

247016-69-9 [RN]
3-Pyridinecarbonitrile, 6-[[2-[[2-[(2S)-2-cyano-1-pyrrolidinyl]-2-oxoethyl]amino]ethyl]amino]- [ACD/Index Name]
6-[[2-[[2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethyl]amino]ethyl]amino]-3-pyridinecarbonitrile
6-{[2-({2-[(2S)-2-Cyan-1-pyrrolidinyl]-2-oxoethyl}amino)ethyl]amino}nicotinonitril [German] [ACD/IUPAC Name]
6-{[2-({2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethyl}amino)ethyl]amino}nicotinonitrile [ACD/IUPAC Name]
6-{[2-({2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoéthyl}amino)éthyl]amino}nicotinonitrile [French] [ACD/IUPAC Name]
6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)ethyl]amino}pyridine-3-carbonitrile
(2S)-1-[2-[[2-[(5-Cyano-2-pyridyl)amino]ethyl]amino]acetyl]pyrrolidine-2-carbonitrile
(S)-1-{2-[(5-cyanopyridin-2-yl)amino]ethyl-aminoacetyl}-2-cyano-pyrrolidine
(S)-6-((2-((2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl)amino)ethyl)amino)nicotinonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 612.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.0±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 80.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): -1.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.24
    Polar Surface Area: 105 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 67.9±5.0 dyne/cm
    Molar Volume: 234.5±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-010  (Modified Grain method)
    Subcooled liquid VP: 4.41E-008 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):  295.2
       log Kow used: 0.06 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.569E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -20.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1952
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9962  (months      )
   Biowin4 (Primary Survey Model) :   3.4085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1811
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2798
 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):  5.88E-006 Pa (4.41E-008 mm Hg)
  Log Koa (Koawin est  ): 20.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  9.25E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3249 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2529
      Log Koc:  3.403 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+019  hours   (5.648E+017 days)
    Half-Life from Model Lake : 1.479E+020  hours   (6.162E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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-014       2.61         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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