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

Molecular FormulaC₂₂H₁₈ClFN₂O₃S
Average mass444.906 Da
Monoisotopic mass444.071075 Da
ChemSpider ID3066136

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Names and Synonyms

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

4H-Pyran-3-carboxylic acid, 6-amino-2-[[(4-chlorophenyl)thio]methyl]-5-cyano-4-(2-fluorophenyl)-, ethyl ester [ACD/Index Name]

6-Amino-2-{[(4-chlorophényl)sulfanyl]méthyl}-5-cyano-4-(2-fluorophényl)-4H-pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]

Ethyl 6-amino-2-{[(4-chlorophenyl)sulfanyl]methyl}-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate [ACD/IUPAC Name]

Ethyl-6-amino-2-{[(4-chlorphenyl)sulfanyl]methyl}-5-cyan-4-(2-fluorphenyl)-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]

370574-36-0 [RN]

6-Amino-2-(4-chloro-phenylsulfanylmethyl)-5-cyano-4-(2-fluoro-phenyl)-4H-pyran-3-carboxylic acid ethyl ester

ethyl 6-amino-2-(((4-chlorophenyl)thio)methyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-2-[(4-chlorophenyl)sulfanylmethyl]-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-2-[(4-chlorophenylthio)methyl]-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	613.9±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	91.1±3.0 kJ/mol
Flash Point:	325.1±31.5 °C
Index of Refraction:	1.644
Molar Refractivity:	114.7±0.4 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.42
ACD/LogD (pH 5.5):	5.15
ACD/BCF (pH 5.5):	4830.08
ACD/KOC (pH 5.5):	15080.62
ACD/LogD (pH 7.4):	5.15
ACD/BCF (pH 7.4):	4835.81
ACD/KOC (pH 7.4):	15098.51
Polar Surface Area:	111 Å²
Polarizability:	45.5±0.5 10^-24cm³
Surface Tension:	61.9±5.0 dyne/cm
Molar Volume:	316.9±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-012  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  1.424
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.262 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 :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1144
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6012  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3467
 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):  1.18E-007 Pa (8.84E-010 mm Hg)
  Log Koa (Koawin est  ): 15.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.0563 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.163E+004
      Log Koc:  4.713 

 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 = 2.722 (BCF = 526.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.949E+009  hours   (3.729E+008 days)
    Half-Life from Model Lake : 9.762E+010  hours   (4.068E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000312        0.26         1000       
   Water     3.9             4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.13            3.89e+004    0          
     Persistence Time: 7.78e+003 hr

Click to predict properties on the Chemicalize site

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

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