ChemSpider 2D Image | 6-(Allylsulfanyl)-5-cyano-4-(2-furyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxamide | C22H21N3O3S

6-(Allylsulfanyl)-5-cyano-4-(2-furyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxamide

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID2150887

More details:

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

3-Pyridinecarboxamide, 5-cyano-4-(2-furanyl)-1,4-dihydro-N-(2-methoxyphenyl)-2-methyl-6-(2-propen-1-ylthio)- [ACD/Index Name]
6-(Allylsulfanyl)-5-cyan-4-(2-furyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
6-(Allylsulfanyl)-5-cyano-4-(2-furyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
6-(Allylsulfanyl)-5-cyano-4-(2-furyl)-N-(2-méthoxyphényl)-2-méthyl-1,4-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
(5-cyano-4-(2-furyl)-2-methyl-6-prop-2-enylthio(3-1,4-dihydropyridyl))-N-(2-methoxyphenyl)carboxamide
5915-39-9 [RN]
5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-6-(prop-2-en-1-ylsulfanyl)-1,4-dihydropyridine-3-carboxamide
6-(allylthio)-5-cyano-4-(2-furyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxamide
6-Allylsulfanyl-5-cyano-4-furan-2-yl-2-methyl-1,4-dihydro-pyridine-3-carboxylic
6-Allylsulfanyl-5-cyano-4-furan-2-yl-2-methyl-1,4-dihydro-pyridine-3-carboxylic acid (2-methoxy-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01235431 [DBID]
BIM-0037059.P001 [DBID]
CBMicro_036824 [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: 606.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.5±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 113.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 756.63
ACD/KOC (pH 5.5): 4002.18
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 756.68
ACD/KOC (pH 7.4): 4002.45
Polar Surface Area: 113 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 316.6±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-014  (Modified Grain method)
    Subcooled liquid VP: 3.69E-011 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):  10.49
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.442E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -13.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4111
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0535  (months      )
   Biowin4 (Primary Survey Model) :   3.4519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0432
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4796
 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):  4.92E-009 Pa (3.69E-011 mm Hg)
  Log Koa (Koawin est  ): 16.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  610 
       Octanol/air (Koa) model:  2.48E+003 
   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 = 267.8351 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.753 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.650625 E-17 cm3/molecule-sec
      Half-Life =     0.132 Days (at 7E11 mol/cm3)
      Half-Life =      3.179 Hrs
   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    :  5.03E+004
      Log Koc:  4.702 

 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 = 1.242 (BCF = 17.45)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+012  hours   (6.14E+010 days)
    Half-Life from Model Lake : 1.608E+013  hours   (6.698E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000201        0.736        1000       
   Water     14.5            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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