2-{[3-Cyano-4-(3,4-dimethoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide

Molecular FormulaC₂₄H₂₅N₃O₄S
Average mass451.538 Da
Monoisotopic mass451.156586 Da
ChemSpider ID2847362

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

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

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

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

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

2-((3-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl)thio)-N-(3,4-dimethylphenyl)acetamide

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

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

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

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

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

ChemDiv1_009306 [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:	703.6±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	103.0±3.0 kJ/mol
Flash Point:	379.3±32.9 °C
Index of Refraction:	1.629
Molar Refractivity:	123.4±0.4 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	4.59
ACD/LogD (pH 5.5):	3.48
ACD/BCF (pH 5.5):	261.43
ACD/KOC (pH 5.5):	1870.47
ACD/LogD (pH 7.4):	3.48
ACD/BCF (pH 7.4):	261.37
ACD/KOC (pH 7.4):	1870.03
Polar Surface Area:	126 Å²
Polarizability:	48.9±0.5 10^-24cm³
Surface Tension:	60.7±5.0 dyne/cm
Molar Volume:	347.2±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-017  (Modified Grain method)
    Subcooled liquid VP: 5.18E-014 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):  12.12
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -14.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6877
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6697  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2766
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5943
 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):  6.91E-012 Pa (5.18E-014 mm Hg)
  Log Koa (Koawin est  ): 16.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+005 
       Octanol/air (Koa) model:  1.6E+004 
   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 = 117.4489 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  1.092E+004
      Log Koc:  4.038 

 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 = 0.936 (BCF = 8.638)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.459E+013  hours   (1.024E+012 days)
    Half-Life from Model Lake : 2.682E+014  hours   (1.118E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.00733         2.18         1000       
   Water     20.6            4.32e+003    1000       
   Soil      79.3            8.64e+003    1000       
   Sediment  0.0994          3.89e+004    0          
     Persistence Time: 3.06e+003 hr

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2-{[3-Cyano-4-(3,4-dimethoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide

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