ChemSpider 2D Image | 3-Chloro-7-ethyl-1-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile | C16H21ClN4

3-Chloro-7-ethyl-1-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC16H21ClN4
  • Average mass304.818 Da
  • Monoisotopic mass304.145477 Da
  • ChemSpider ID799509

More details:

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

2,7-Naphthyridine-4-carbonitrile, 3-chloro-7-ethyl-5,6,7,8-tetrahydro-1-(1-piperidinyl)- [ACD/Index Name]
3-Chlor-7-ethyl-1-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
3-Chloro-7-ethyl-1-(1-piperidinyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
3-Chloro-7-éthyl-1-(1-pipéridinyl)-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
3-chloro-7-ethyl-1-(piperidin-1-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
372174-92-0 [RN]
3-Chloro-7-ethyl-1-piperidin-1-yl-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile
3-chloro-7-ethyl-1-piperidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 504.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.1±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 83.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 114.27
    ACD/KOC (pH 5.5): 823.05
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.48
    ACD/KOC (pH 7.4): 1811.23
    Polar Surface Area: 43 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 242.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-007  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  68.03
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3160
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6000  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1573
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6169
 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):  0.00106 Pa (7.97E-006 mm Hg)
  Log Koa (Koawin est  ): 14.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  85.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0925 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9797 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7442
      Log Koc:  3.872 

 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 = 1.974 (BCF = 94.12)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.923E+009  hours   (2.051E+008 days)
    Half-Life from Model Lake :  5.37E+010  hours   (2.238E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       4.25e-007       2.12         1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr

    Click to predict properties on the Chemicalize site


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