ChemSpider 2D Image | Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)sulfanyl]methyl}-4-phenyl-4H-pyran-3-carboxylate | C26H25N5O3S

Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)sulfanyl]methyl}-4-phenyl-4H-pyran-3-carboxylate

  • Molecular FormulaC26H25N5O3S
  • Average mass487.573 Da
  • Monoisotopic mass487.167816 Da
  • ChemSpider ID572040

More details:

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

4H-Pyran-3-carboxylic acid, 6-amino-5-cyano-2-[[(3-cyano-5,6,7,8-tetrahydro-6-methyl-1,6-naphthyridin-2-yl)thio]methyl]-4-phenyl-, ethyl ester [ACD/Index Name]
6-Amino-5-cyano-2-{[(3-cyano-6-méthyl-5,6,7,8-tétrahydro-1,6-naphtyridin-2-yl)sulfanyl]méthyl}-4-phényl-4H-pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)sulfanyl]methyl}-4-phenyl-4H-pyran-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-amino-5-cyan-2-{[(3-cyan-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)sulfanyl]methyl}-4-phenyl-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]
327166-82-5 [RN]
ETHYL 6-AMINO-5-CYANO-2-(((3-CYANO-6-METHYL-5,6,7,8-TETRAHYDRO(1,6)NAPHTHYRIDIN-2-YL)SULFANYL)METHYL)-4-PHENYL-4H-PYRAN-3-CARBOXYLATE
ethyl 6-amino-5-cyano-2-(((3-cyano-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)thio)methyl)-4-phenyl-4H-pyran-3-carboxylate
ethyl 6-amino-5-cyano-2-{[(3-cyano-6-methyl-5,6,7,8-tetrahydro[1,6]naphthyridin-2-yl)sulfanyl]methyl}-4-phenyl-4H-pyran-3-carboxylate
MFCD01416723 [MDL number]
SS-0872

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

MLS000028057 [DBID]
SMR000038948 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 696.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 374.9±31.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 132.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 30.68
    ACD/KOC (pH 5.5): 243.37
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 171.12
    ACD/KOC (pH 7.4): 1357.56
    Polar Surface Area: 151 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 74.2±5.0 dyne/cm
    Molar Volume: 354.7±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.83E-012 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):  116.1
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19456 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -18.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9877
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2874
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2979
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 19.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  2.23E+007 
   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 = 244.9467 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.781876 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.588 Min
   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    :  4.697E+005
      Log Koc:  5.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.754 (BCF = 5.674)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.186E+016  hours   (2.577E+015 days)
    Half-Life from Model Lake : 6.748E+017  hours   (2.812E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.06e-007       0.239        1000       
   Water     26.4            4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.73e+003 hr

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