ChemSpider 2D Image | 9-Methyl-5-[(2-phenylethyl)amino]-7,8,9,10-tetrahydro[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile | C19H20N6

9-Methyl-5-[(2-phenylethyl)amino]-7,8,9,10-tetrahydro[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile

  • Molecular FormulaC19H20N6
  • Average mass332.402 Da
  • Monoisotopic mass332.174957 Da
  • ChemSpider ID21367919

More details:

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

1,2,4-Triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile, 7,8,9,10-tetrahydro-9-methyl-5-[(2-phenylethyl)amino]- [ACD/Index Name]
9-Methyl-5-[(2-phenylethyl)amino]-7,8,9,10-tetrahydro[1,2,4]triazolo[3,4-a][2,7]naphthyridin-6-carbonitril [German] [ACD/IUPAC Name]
9-Methyl-5-[(2-phenylethyl)amino]-7,8,9,10-tetrahydro[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile [ACD/IUPAC Name]
9-Méthyl-5-[(2-phényléthyl)amino]-7,8,9,10-tétrahydro[1,2,4]triazolo[3,4-a][2,7]naphtyridine-6-carbonitrile [French] [ACD/IUPAC Name]
8-Methyl-4-phenethylamino-6,7,8,9-tetrahydro-1,2,3a,8-tetraaza-cyclopenta[a]naphthalene-5-carbonitrile
951963-66-9 [RN]
9-methyl-5-(2-phenylethylamino)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.698
    Molar Refractivity: 98.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 12.01
    ACD/KOC (pH 5.5): 185.49
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.36
    ACD/KOC (pH 7.4): 267.99
    Polar Surface Area: 69 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 256.0±7.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  123.4
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -16.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6947
   Biowin2 (Non-Linear Model)     :   0.8527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8648  (months      )
   Biowin4 (Primary Survey Model) :   2.7744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4959
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2955
 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):  5.15E-006 Pa (3.86E-008 mm Hg)
  Log Koa (Koawin est  ): 19.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  2.98E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2172 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.535E+005
      Log Koc:  5.931 

 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 = 1.599 (BCF = 39.69)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.419E+014  hours   (2.258E+013 days)
    Half-Life from Model Lake : 5.911E+015  hours   (2.463E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       3.29e-010       2.39         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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