ChemSpider 2D Image | 2-[4-({2-[(2R,5S)-2-Cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid | C21H25N5O3

2-[4-({2-[(2R,5S)-2-Cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID17268985

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[4-({2-[(2R,5S)-2-Cyan-5-ethinyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinsäure [German] [ACD/IUPAC Name]
2-[4-({2-[(2R,5S)-2-Cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl}amino)-4-methyl-1-piperidinyl]isonicotinic acid [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2-[4-[[2-[(2R,5S)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]-4-methyl-1-piperidinyl]- [ACD/Index Name]
Acide 2-[4-({2-[(2R,5S)-2-cyano-5-éthynyl-1-pyrrolidinyl]-2-oxoéthyl}amino)-4-méthyl-1-pipéridinyl]isonicotinique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 721.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 390.0±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 298.2±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  53.47
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42890 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.496E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -22.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8634
   Biowin2 (Non-Linear Model)     :   0.9356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6199  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3112
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0380
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 24.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  5.05E+011 
   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 = 118.2427 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  1543
      Log Koc:  3.188 

 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: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+021  hours   (6.766E+019 days)
    Half-Life from Model Lake : 1.771E+022  hours   (7.381E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       4.14e-014       2.17         1000       
   Water     29.6            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.5e+003 hr

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