ChemSpider 2D Image | N-[5-({2-[(4-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide | C21H18N6O4S2

N-[5-({2-[(4-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

  • Molecular FormulaC21H18N6O4S2
  • Average mass482.535 Da
  • Monoisotopic mass482.083099 Da
  • ChemSpider ID2244484

More details:

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

3(4H)-quinazolineacetamide, N-[(2E)-5-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxo-
3(4H)-Quinazolineacetamide, N-[5-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-4-oxo- [ACD/Index Name]
N-[5-({2-[(4-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-3(4H)-chinazolinyl)acetamid [German] [ACD/IUPAC Name]
N-[5-({2-[(4-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide [ACD/IUPAC Name]
N-[5-({2-[(4-Méthoxyphényl)amino]-2-oxoéthyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-3(4H)-quinazolinyl)acétamide [French] [ACD/IUPAC Name]
830352-55-1 [RN]
N-[(2E)-5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2(3H)-ylidene]-2-(4-oxoquinazolin-3(4H)-yl)acetamide
N-[5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3(4H)-yl)acetamide
N-[5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.739
    Molar Refractivity: 127.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.86
    ACD/KOC (pH 5.5): 442.16
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.01
    ACD/KOC (pH 7.4): 431.36
    Polar Surface Area: 179 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 66.8±7.0 dyne/cm
    Molar Volume: 317.1±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  815.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-020  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  259.9
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.961E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -23.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2802
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9121  (months      )
   Biowin4 (Primary Survey Model) :   3.8450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0291
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4411
 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):  1.67E-014 Pa (1.25E-016 mm Hg)
  Log Koa (Koawin est  ): 24.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+008 
       Octanol/air (Koa) model:  3.02E+011 
   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 =  45.1876 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 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    :  4803
      Log Koc:  3.681 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+022  hours   (6.028E+020 days)
    Half-Life from Model Lake : 1.578E+023  hours   (6.576E+021 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       2.24e-008       5.68         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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