Found 3124 results

Search term: MF = 'C_{26}H_{26}N_{4}O_{4}S'
ChemSpider 2D Image | Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]methyl}-4-(2-methoxyphenyl)-4H-pyran-3-carboxylate | C26H26N4O4S

Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]methyl}-4-(2-methoxyphenyl)-4H-pyran-3-carboxylate

  • Molecular FormulaC26H26N4O4S
  • Average mass490.574 Da
  • Monoisotopic mass490.167480 Da
  • ChemSpider ID2983679

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-6-ethyl-5-methyl-2-pyridinyl)thio]methyl]-4-(2-methoxyphenyl)-, ethyl ester [ACD/Index Name]
6-Amino-5-cyano-2-{[(3-cyano-6-éthyl-5-méthyl-2-pyridinyl)sulfanyl]méthyl}-4-(2-méthoxyphényl)-4H-pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]methyl}-4-(2-methoxyphenyl)-4H-pyran-3-carboxylate [ACD/IUPAC Name]
ethyl 6-amino-5-cyano-2-{[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]methyl}-4-(2-methoxyphenyl)-4H-pyran-3-carboxylate
Ethyl-6-amino-5-cyan-2-{[(3-cyan-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]methyl}-4-(2-methoxyphenyl)-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]
339187-33-6 [RN]
6-Amino-5-cyano-2-(3-cyano-6-ethyl-5-methyl-pyridin-2-ylsulfanylmethyl)-4-(2-methoxy-phenyl)-4H-pyran-3-carboxylic acid ethyl ester
ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl(2-pyridylthio))methyl]-4-(2-methoxyphenyl)-4H-pyran-3-carboxylate
ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanylmethyl]-4-(2-methoxyphenyl)-4H-pyran-3-carboxylate
ethyl 6-amino-5-cyano-2-{[(3-cyano-6-ethyl-5-methylpyridin-2-yl)thio]methyl}-4-(2-methoxyphenyl)-4H-pyran-3-carboxylate

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

A0439/0020340 [DBID]
ChemDiv1_010744 [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: 699.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.4±3.0 kJ/mol
    Flash Point: 377.0±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 132.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1105.43
    ACD/KOC (pH 5.5): 5248.11
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1106.81
    ACD/KOC (pH 7.4): 5254.67
    Polar Surface Area: 157 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 372.7±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-015  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  1.496
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.22 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 :   7.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -15.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2500
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0534
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5082
 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):  3.95E-010 Pa (2.96E-012 mm Hg)
  Log Koa (Koawin est  ): 19.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+003 
       Octanol/air (Koa) model:  9.62E+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 = 180.4857 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 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    :  2.316E+005
      Log Koc:  5.365 

 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 = 2.441 (BCF = 275.8)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+014  hours   (7.195E+012 days)
    Half-Life from Model Lake : 1.884E+015  hours   (7.849E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       7.67e-006       0.254        1000       
   Water     3.98            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.11            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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