ChemSpider 2D Image | 2-[(5-Cyano-4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide | C19H18N6O2S2

2-[(5-Cyano-4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide

  • Molecular FormulaC19H18N6O2S2
  • Average mass426.515 Da
  • Monoisotopic mass426.093262 Da
  • ChemSpider ID3505770

More details:

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

2-[(5-Cyan-4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Cyano-4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide [ACD/IUPAC Name]
2-[(5-Cyano-4-oxo-6-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-[(5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide
Acetamide, 2-[(5-cyano-1,4-dihydro-4-oxo-6-phenyl-2-pyrimidinyl)thio]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
acetamide, 2-[(5-cyano-1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)thio]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-
2-(5-cyano-4-oxo-6-phenyl(3-hydropyrimidin-2-ylthio))-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]acetamide
2-(5-Cyano-6-oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(5-isobutyl-[1,3,4]thiadiazol-2-yl)-acetamide
2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
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    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: 1.721
    Molar Refractivity: 116.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 3.07
    ACD/KOC (pH 5.5): 39.15
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.51
    Polar Surface Area: 174 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 294.9±7.0 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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  789.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-019  (Modified Grain method)
    Subcooled liquid VP: 6.5E-016 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):  18.87
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2740.9 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 :   6.26E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -20.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2444
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0672  (months      )
   Biowin4 (Primary Survey Model) :   3.3090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3735
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4116
 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):  8.67E-014 Pa (6.5E-016 mm Hg)
  Log Koa (Koawin est  ): 22.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+007 
       Octanol/air (Koa) model:  1.15E+010 
   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 =  80.2626 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.599 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 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    :  3.315E+004
      Log Koc:  4.520 

 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 = 0.905 (BCF = 8.035)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+019  hours   (8.048E+017 days)
    Half-Life from Model Lake : 2.107E+020  hours   (8.78E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.86e-006       3.16         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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