ChemSpider 2D Image | 1-(Benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile | C17H17ClN4

1-(Benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC17H17ClN4
  • Average mass312.797 Da
  • Monoisotopic mass312.114166 Da
  • ChemSpider ID719146

More details:

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

1-(Benzylamino)-3-chlor-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
1-(Benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
1-(Benzylamino)-3-chloro-7-méthyl-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
2,7-Naphthyridine-4-carbonitrile, 3-chloro-5,6,7,8-tetrahydro-7-methyl-1-[(phenylmethyl)amino]- [ACD/Index Name]
1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
1-Benzylamino-3-chloro-7-methyl-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile
331234-41-4 [RN]
6-chloro-2-methyl-8-[benzylamino]-1,2,3,4-tetrahydropyridino[3,4-c]pyridine-5-carbonitrile

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

BAS 00338378 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 489.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.7±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 87.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 236.90
    ACD/KOC (pH 5.5): 1354.98
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 564.59
    ACD/KOC (pH 7.4): 3229.18
    Polar Surface Area: 52 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 240.1±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  237.9
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.296E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -13.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4118
   Biowin2 (Non-Linear Model)     :   0.2405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8490  (months      )
   Biowin4 (Primary Survey Model) :   2.7730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4166
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5121
 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):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 16.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  6.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3151 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.708E+004
      Log Koc:  4.233 

 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 = 1.441 (BCF = 27.62)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+012  hours   (7.215E+010 days)
    Half-Life from Model Lake : 1.889E+013  hours   (7.87E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       5.01e-009       2.53         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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