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Search term: MF = 'C_{24}H_{21}ClN_{4}O_{3}S'
ChemSpider 2D Image | Ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-{[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]methyl}-4H-pyran-3-carboxylate | C24H21ClN4O3S

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

  • Molecular FormulaC24H21ClN4O3S
  • Average mass480.966 Da
  • Monoisotopic mass480.102295 Da
  • ChemSpider ID2985146

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

4H-Pyran-3-carboxylic acid, 6-amino-4-(4-chlorophenyl)-5-cyano-2-[[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]methyl]-, ethyl ester [ACD/Index Name]
6-Amino-4-(4-chlorophényl)-5-cyano-2-{[(3-cyano-4,6-diméthyl-2-pyridinyl)sulfanyl]méthyl}-4H-pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-{[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]methyl}-4H-pyran-3-carboxylate [ACD/IUPAC Name]
ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-{[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]methyl}-4H-pyran-3-carboxylate
Ethyl-6-amino-4-(4-chlorphenyl)-5-cyan-2-{[(3-cyan-4,6-dimethyl-2-pyridinyl)sulfanyl]methyl}-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]
339163-84-7 [RN]
6-Amino-4-(4-chloro-phenyl)-5-cyano-2-(3-cyano-4,6-dimethyl-pyridin-2-ylsulfanylmethyl)-4H-pyran-3-carboxylic acid ethyl ester
ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl(2-pyridylthio))methyl]-4H-pyran-3-carboxylate
ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
ETHYL-6-AMINO-4-(4-CHLOROPHENYL)-5-CYANO-2-(((3-CYANO-4,6-DIMETHYL-2-PYRIDINYL)SULFANYL)METHYL)-4H-PYRAN-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0372/0017113 [DBID]
AG-205/11317113 [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: 696.8±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: 375.2±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 126.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1570.29
    ACD/KOC (pH 5.5): 6747.39
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1572.09
    ACD/KOC (pH 7.4): 6755.14
    Polar Surface Area: 147 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 345.8±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-014  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  1.495
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.68 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 :   7.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.799E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -14.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4822  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0108
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1629
 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):  1.08E-009 Pa (8.12E-012 mm Hg)
  Log Koa (Koawin est  ): 18.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+003 
       Octanol/air (Koa) model:  1.2E+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 =  85.7400 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   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    :  4.017E+005
      Log Koc:  5.604 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.496 (BCF = 313.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+013  hours   (7.557E+011 days)
    Half-Life from Model Lake : 1.978E+014  hours   (8.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       2.51e-005       1.65         1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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