ChemSpider 2D Image | 5-cyano-N,N-diethyl-4-(2-furyl)-6-mercapto-2-methylnicotinamide | C16H17N3O2S

5-cyano-N,N-diethyl-4-(2-furyl)-6-mercapto-2-methylnicotinamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID1887837

More details:

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

3-Pyridinecarboxamide, 5-cyano-N,N-diethyl-4-(2-furanyl)-1,6-dihydro-2-methyl-6-thioxo- [ACD/Index Name]
5-Cyan-N,N-diethyl-4-(2-furyl)-2-methyl-6-thioxo-1,6-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
5-Cyano-N,N-diethyl-4-(2-furyl)-2-methyl-6-thioxo-1,6-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
5-Cyano-N,N-diéthyl-4-(2-furyl)-2-méthyl-6-thioxo-1,6-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
5-cyano-N,N-diethyl-4-(2-furyl)-6-mercapto-2-methylnicotinamide
5-cyano-N,N-diethyl-4-(2-furyl)-2-methyl-6-thioxo-1H-pyridine-3-carboxamide
5-cyano-N,N-diethyl-4-(furan-2-yl)-2-methyl-6-sulfanylpyridine-3-carboxamide
851175-85-4 [RN]
MFCD06373457 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 412.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.0±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 23.97
ACD/KOC (pH 5.5): 325.96
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 33.97
Polar Surface Area: 101 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 246.3±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-011  (Modified Grain method)
    Subcooled liquid VP: 9.05E-009 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):  1811
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3247
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2235
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7727
 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):  1.21E-006 Pa (9.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9657 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.759 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.159000 E-17 cm3/molecule-sec
      Half-Life =     0.363 Days (at 7E11 mol/cm3)
      Half-Life =      8.707 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1674
      Log Koc:  3.224 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.708E+011  hours   (2.795E+010 days)
    Half-Life from Model Lake : 7.318E+012  hours   (3.049E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.03e-006       2.51         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


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