acetamide, 2-[[3-cyano-4-(3-ethoxy-4-hydroxyphenyl)-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]-N-(2,4-dimethylphenyl)-

Molecular FormulaC₂₄H₂₅N₃O₄S
Average mass451.538 Da
Monoisotopic mass451.156586 Da
ChemSpider ID2388056

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Names and Synonyms
Database ID(s)

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

2-{[3-Cyan-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(2,4-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]

2-{[3-Cyano-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(2,4-dimethylphenyl)acetamide [ACD/IUPAC Name]

2-{[3-Cyano-4-(3-éthoxy-4-hydroxyphényl)-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}-N-(2,4-diméthylphényl)acétamide [French] [ACD/IUPAC Name]

2-{[3-cyano-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(2,4-dimethylphenyl)acetamide

Acetamide, 2-[[3-cyano-4-(3-ethoxy-4-hydroxyphenyl)-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-N-(2,4-dimethylphenyl)- [ACD/Index Name]

acetamide, 2-[[3-cyano-4-(3-ethoxy-4-hydroxyphenyl)-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]-N-(2,4-dimethylphenyl)-

2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide

2-[3-Cyano-4-(3-ethoxy-4-hydroxy-phenyl)-6-hydroxy-4,5-dihydro-pyridin-2-ylsulfanyl]-N-(2,4-dimethyl-phenyl)-acetamide

2-[3-Cyano-4-(3-ethoxy-4-hydroxy-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl]-N-(2,4-dimethyl-phenyl)-acetamide

2-{[3-cyano-4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-4,5-dihydropyridin-2-yl]sulfanyl}-N-(2,4-dimethylphenyl)acetamide

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

A2473/0105053 [DBID]

BAS 01889445 [DBID]

ChemDiv1_005879 [DBID]

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:	1.3±0.1 g/cm³
Boiling Point:	720.0±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization:	108.9±3.0 kJ/mol
Flash Point:	389.3±32.9 °C
Index of Refraction:	1.648
Molar Refractivity:	123.2±0.4 cm³
#H bond acceptors:	7
#H bond donors:	3
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	4.36
ACD/LogD (pH 5.5):	3.99
ACD/BCF (pH 5.5):	635.62
ACD/KOC (pH 5.5):	3532.73
ACD/LogD (pH 7.4):	3.99
ACD/BCF (pH 7.4):	634.11
ACD/KOC (pH 7.4):	3524.37
Polar Surface Area:	137 Å²
Polarizability:	48.8±0.5 10^-24cm³
Surface Tension:	66.2±5.0 dyne/cm
Molar Volume:	338.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-019  (Modified Grain method)
    Subcooled liquid VP: 4.73E-016 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):  25.22
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.500E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -17.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6716
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7842  (months      )
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1946
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5860
 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):  6.31E-014 Pa (4.73E-016 mm Hg)
  Log Koa (Koawin est  ): 19.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E+007 
       Octanol/air (Koa) model:  2.86E+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 =  92.0176 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.583E+004
      Log Koc:  4.661 

 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 = 0.650 (BCF = 4.462)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+016  hours   (4.393E+014 days)
    Half-Life from Model Lake :  1.15E+017  hours   (4.792E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00464         2.77         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

Click to predict properties on the Chemicalize site

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acetamide, 2-[[3-cyano-4-(3-ethoxy-4-hydroxyphenyl)-4,5-dihydro-6-hydroxy-2-pyridinyl]thio]-N-(2,4-dimethylphenyl)-

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