ChemSpider 2D Image | 5-cyano-4-(2-furyl)-6-mercapto-N,N,2-trimethylnicotinamide | C14H13N3O2S

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

  • Molecular FormulaC14H13N3O2S
  • Average mass287.337 Da
  • Monoisotopic mass287.072845 Da
  • ChemSpider ID1917796

More details:

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

3-Pyridinecarboxamide, 5-cyano-4-(2-furanyl)-1,6-dihydro-N,N,2-trimethyl-6-thioxo- [ACD/Index Name]
5-Cyan-4-(2-furyl)-N,N,2-trimethyl-6-thioxo-1,6-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
5-cyano-4-(2-furyl)-6-mercapto-N,N,2-trimethylnicotinamide
5-Cyano-4-(2-furyl)-N,N,2-trimethyl-6-thioxo-1,6-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
5-Cyano-4-(2-furyl)-N,N,2-triméthyl-6-thioxo-1,6-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
5-cyano-4-(furan-2-yl)-N,N,2-trimethyl-6-sulfanylpyridine-3-carboxamide
794554-78-2 [RN]
MFCD06366751 [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: 385.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.8±30.7 °C
Index of Refraction: 1.641
Molar Refractivity: 77.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 134.92
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.31
Polar Surface Area: 101 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 213.8±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.51E-008 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):  892.1
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.612e+005 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 :   8.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -13.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3381
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2081
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8247
 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):  4.68E-006 Pa (3.51E-008 mm Hg)
  Log Koa (Koawin est  ): 13.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  2.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0875 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 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): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  448.4
      Log Koc:  2.652 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+012  hours   (4.688E+010 days)
    Half-Life from Model Lake : 1.228E+013  hours   (5.115E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.45e-007       2.69         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

Click to predict properties on the Chemicalize site


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