ChemSpider 2D Image | 7-Methyl-3-(4-methyl-1-piperidinyl)-1-[(tetrahydro-2-furanylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile | C21H31N5O

7-Methyl-3-(4-methyl-1-piperidinyl)-1-[(tetrahydro-2-furanylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC21H31N5O
  • Average mass369.504 Da
  • Monoisotopic mass369.252869 Da
  • ChemSpider ID4078282

More details:

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

2,7-Naphthyridine-4-carbonitrile, 5,6,7,8-tetrahydro-7-methyl-3-(4-methyl-1-piperidinyl)-1-[[(tetrahydro-2-furanyl)methyl]amino]- [ACD/Index Name]
7-Methyl-3-(4-methyl-1-piperidinyl)-1-[(tetrahydro-2-furanylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
7-Methyl-3-(4-methyl-1-piperidinyl)-1-[(tetrahydro-2-furanylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
7-Méthyl-3-(4-méthyl-1-pipéridinyl)-1-[(tétrahydro-2-furanylméthyl)amino]-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
7-methyl-3-(4-methylpiperidin-1-yl)-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
7-methyl-3-(4-methylpiperidin-1-yl)-1-[(tetrahydrofuran-2-ylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
899391-72-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 587.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 308.9±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 105.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 23.01
    ACD/KOC (pH 5.5): 161.02
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 247.26
    ACD/KOC (pH 7.4): 1730.59
    Polar Surface Area: 64 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 58.6±5.0 dyne/cm
    Molar Volume: 307.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-010  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  15.72
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -16.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2129
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3580  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4680  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5533
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3511
 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):  5.83E-006 Pa (4.37E-008 mm Hg)
  Log Koa (Koawin est  ): 20.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.515 
       Octanol/air (Koa) model:  7.59E+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 = 345.1854 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.310 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+004
      Log Koc:  4.108 

 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 = 2.203 (BCF = 159.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+015  hours   (1.006E+014 days)
    Half-Life from Model Lake : 2.635E+016  hours   (1.098E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       2.32e-011       0.744        1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.996           3.89e+004    0          
     Persistence Time: 7.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement