ChemSpider 2D Image | 9-Benzyl-5-[(3-methylbutyl)amino]-7,8,9,10-tetrahydro[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile | C22H26N6

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

  • Molecular FormulaC22H26N6
  • Average mass374.482 Da
  • Monoisotopic mass374.221893 Da
  • ChemSpider ID21360930

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-5-[(3-methylbutyl)amino]-9-(phenylmethyl)- [ACD/Index Name]
9-Benzyl-5-[(3-methylbutyl)amino]-7,8,9,10-tetrahydro[1,2,4]triazolo[3,4-a][2,7]naphthyridin-6-carbonitril [German] [ACD/IUPAC Name]
9-Benzyl-5-[(3-methylbutyl)amino]-7,8,9,10-tetrahydro[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile [ACD/IUPAC Name]
9-Benzyl-5-[(3-méthylbutyl)amino]-7,8,9,10-tétrahydro[1,2,4]triazolo[3,4-a][2,7]naphtyridine-6-carbonitrile [French] [ACD/IUPAC Name]
1010874-30-2 [RN]
9-benzyl-5-(3-methylbutylamino)-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: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 112.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 105.40
    ACD/KOC (pH 5.5): 964.96
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 109.74
    ACD/KOC (pH 7.4): 1004.71
    Polar Surface Area: 69 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 303.3±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-011  (Modified Grain method)
    Subcooled liquid VP: 7.61E-009 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):  4.378
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.528E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -15.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6200
   Biowin2 (Non-Linear Model)     :   0.6413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8466  (months      )
   Biowin4 (Primary Survey Model) :   2.7822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6219
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4005
 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):  1.01E-006 Pa (7.61E-009 mm Hg)
  Log Koa (Koawin est  ): 20.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  3.21E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.6236 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.702E+006
      Log Koc:  6.672 

 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 = 2.677 (BCF = 474.8)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.463E+014  hours   (1.026E+013 days)
    Half-Life from Model Lake : 2.687E+015  hours   (1.12E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       3.56e-009       2.18         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement