ChemSpider 2D Image | 2-[(3-Ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(4-oxo-4H-1,3-benzothiazin-2-yl)acetamide | C20H16N4O3S2

2-[(3-Ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(4-oxo-4H-1,3-benzothiazin-2-yl)acetamide

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID1090242

More details:

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

2-[(3-Ethyl-4-oxo-3,4-dihydro-2-chinazolinyl)sulfanyl]-N-(4-oxo-4H-1,3-benzothiazin-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(4-oxo-4H-1,3-benzothiazin-2-yl)acetamide [ACD/IUPAC Name]
2-[(3-Éthyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(4-oxo-4H-1,3-benzothiazin-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3-ethyl-3,4-dihydro-4-oxo-2-quinazolinyl)thio]-N-(4-oxo-4H-1,3-benzothiazin-2-yl)- [ACD/Index Name]
acetamide, 2-[(3-ethyl-3,4-dihydro-4-oxo-2-quinazolinyl)thio]-N-[(2E)-4-hydroxy-2H-1,3-benzothiazin-2-ylidene]-
2-(3-ethyl-4-oxo(3-hydroquinazolin-2-ylthio))-N-(4-oxobenzo[e]1,3-thiazin-2-yl)acetamide
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(4-oxo-4H-benzo[e][1,3]thiazin-2-yl)-acetamide
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-oxo-1,3-benzothiazin-2-yl)acetamide
2-[(3-ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-(4-oxo-4H-1,3-benzothiazin-2-yl)acetamide
2-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-(4-oxo-4H-1,3-benzothiazin-2-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: 1.745
    Molar Refractivity: 115.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.02
    ACD/KOC (pH 5.5): 384.42
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 8.73
    ACD/KOC (pH 7.4): 115.66
    Polar Surface Area: 142 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 64.8±7.0 dyne/cm
    Molar Volume: 285.2±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-016  (Modified Grain method)
    Subcooled liquid VP: 1.55E-013 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):  5.453
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -19.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9658
   Biowin2 (Non-Linear Model)     :   0.9140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1527  (months      )
   Biowin4 (Primary Survey Model) :   3.6462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1325
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0907
 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):  2.07E-011 Pa (1.55E-013 mm Hg)
  Log Koa (Koawin est  ): 22.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+005 
       Octanol/air (Koa) model:  5.87E+009 
   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 =  44.2389 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.901 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    :  5.212E+005
      Log Koc:  5.717 

 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 = 1.641 (BCF = 43.8)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+018  hours   (4.488E+016 days)
    Half-Life from Model Lake : 1.175E+019  hours   (4.896E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       7.67e-008       5.8          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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