ChemSpider 2D Image | N-(5-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide | C19H20N6O3S2

N-(5-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide

  • Molecular FormulaC19H20N6O3S2
  • Average mass444.530 Da
  • Monoisotopic mass444.103821 Da
  • ChemSpider ID1663098

More details:

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

2-(4-Oxo-3(4H)-chinazolinyl)-N-(5-{[2-oxo-2-(1-piperidinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
3(4H)-quinazolineacetamide, 4-oxo-N-[(2E)-5-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-1,3,4-thiadiazol-2(3H)-ylidene]-
3(4H)-Quinazolineacetamide, 4-oxo-N-[5-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-(5-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide [ACD/IUPAC Name]
N-(5-{[2-Oxo-2-(1-pipéridinyl)éthyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-(4-oxo-3(4H)-quinazolinyl)acétamide [French] [ACD/IUPAC Name]
827009-34-7 [RN]
AC1M42PN
AGN-PC-0KDMW1
AKOS000471919
MolPort-000-820-223
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.766
    Molar Refractivity: 118.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.20
    ACD/KOC (pH 5.5): 156.93
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.02
    ACD/KOC (pH 7.4): 153.42
    Polar Surface Area: 161 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 72.2±7.0 dyne/cm
    Molar Volume: 285.5±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-017  (Modified Grain method)
    Subcooled liquid VP: 2.25E-014 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):  40.36
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7844.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -21.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1664
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0542  (months      )
   Biowin4 (Primary Survey Model) :   3.8227  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0123
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7579
 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):  3E-012 Pa (2.25E-014 mm Hg)
  Log Koa (Koawin est  ): 21.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+006 
       Octanol/air (Koa) model:  9.73E+008 
   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 =  61.7683 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.078 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    :  2108
      Log Koc:  3.324 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.144E+019  hours   (3.81E+018 days)
    Half-Life from Model Lake : 9.975E+020  hours   (4.156E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.58e-008       4.16         1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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