ChemSpider 2D Image | 2-[(3-Cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide | C20H22N4O3S

2-[(3-Cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID926147

More details:

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

2-[(3-Cyan-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(3-Cyano-6-méthyl-5,6,7,8-tétrahydro-1,6-naphtyridin-2-yl)sulfanyl]-N-(3,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3-cyano-5,6,7,8-tetrahydro-6-methyl-1,6-naphthyridin-2-yl)thio]-N-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-(3-Cyano-6-methyl-5,6,7,8-tetrahydro-[1,6]naphthyridin-2-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydro[1,6]naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)thio]-N-(3,4-dimethoxyphenyl)acetamide
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
387831-19-8 [RN]
AC1LLL29
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/12427315 [DBID]
BAS 06899949 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 593.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.6±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 4.87
    ACD/KOC (pH 5.5): 66.30
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.68
    ACD/KOC (pH 7.4): 349.72
    Polar Surface Area: 113 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 67.0±5.0 dyne/cm
    Molar Volume: 299.6±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-010 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):  355.7
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  633.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.559E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -18.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0336
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5219  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0111
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6531
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 19.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  6.28E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4483 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7074
      Log Koc:  3.850 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.938E+017  hours   (8.076E+015 days)
    Half-Life from Model Lake : 2.114E+018  hours   (8.81E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.52e-010       1.2          1000       
   Water     49.4            4.32e+003    1000       
   Soil      50.5            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.63e+003 hr

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