ChemSpider 2D Image | 3-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide | C19H17N5OS2

3-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide

  • Molecular FormulaC19H17N5OS2
  • Average mass395.501 Da
  • Monoisotopic mass395.087463 Da
  • ChemSpider ID1678510

More details:

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

3-[(3-Cyan-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamid [German] [ACD/IUPAC Name]
3-[(3-Cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide [ACD/IUPAC Name]
3-[(3-Cyano-4,6-diméthyl-2-pyridinyl)sulfanyl]-N-(3-phényl-1,2,4-thiadiazol-5-yl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)- [ACD/Index Name]

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

ChemDiv3_014934 [DBID]
ZINC02890673 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.80
ACD/KOC (pH 5.5): 3577.24
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.76
ACD/KOC (pH 7.4): 3577.00
Polar Surface Area: 145 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 286.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-014  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.5029
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.991 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -15.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1593
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8467  (months      )
   Biowin4 (Primary Survey Model) :   3.2664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0686
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1367
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 20.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  3.21E+007 
   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 =  36.5038 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.966E+004
      Log Koc:  4.294 

 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 = 2.499 (BCF = 315.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.41E+014  hours   (1.838E+013 days)
    Half-Life from Model Lake : 4.811E+015  hours   (2.005E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       1.27e-006       7.03         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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