ChemSpider 2D Image | 6-Methyl-2-(3-methyl-benzylsulfanyl)-5,6,7,8-tetrahydro-[1,6]naphthyridine-3-carbonitrile | C18H19N3S

6-Methyl-2-(3-methyl-benzylsulfanyl)-5,6,7,8-tetrahydro-[1,6]naphthyridine-3-carbonitrile

  • Molecular FormulaC18H19N3S
  • Average mass309.429 Da
  • Monoisotopic mass309.129974 Da
  • ChemSpider ID797037

More details:

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

1,6-Naphthyridine-3-carbonitrile, 5,6,7,8-tetrahydro-6-methyl-2-[[(3-methylphenyl)methyl]thio]- [ACD/Index Name]
6-Methyl-2-(3-methyl-benzylsulfanyl)-5,6,7,8-tetrahydro-[1,6]naphthyridine-3-carbonitrile
6-Methyl-2-[(3-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-3-carbonitril [German] [ACD/IUPAC Name]
6-Methyl-2-[(3-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile [ACD/IUPAC Name]
6-Méthyl-2-[(3-méthylbenzyl)sulfanyl]-5,6,7,8-tétrahydro-1,6-naphtyridine-3-carbonitrile [French] [ACD/IUPAC Name]
340817-43-8 [RN]
6-methyl-2-[(3-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile
6-methyl-2-[(3-methylbenzyl)thio]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
6-methyl-2-[(3-methylphenyl)methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
6-methyl-2-[(3-methylphenyl)methylthio]-5,6,7,8-tetrahydropyridino[3,2-c]pyridine-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-777/11501150 [DBID]
BAS 06899979 [DBID]
MLS000555305 [DBID]
SMR000178450 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.2±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 91.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 205.91
    ACD/KOC (pH 5.5): 961.19
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1108.82
    ACD/KOC (pH 7.4): 5175.86
    Polar Surface Area: 65 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 251.2±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.28E-007 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):  124.9
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6567
   Biowin2 (Non-Linear Model)     :   0.6346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8143  (months      )
   Biowin4 (Primary Survey Model) :   2.8923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3195
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7827
 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):  8.37E-005 Pa (6.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  4.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.9436 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.558E+005
      Log Koc:  5.192 

 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 = 1.717 (BCF = 52.07)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.628E+008  hours   (2.345E+007 days)
    Half-Life from Model Lake : 6.139E+009  hours   (2.558E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       2.53e-005       2.38         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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