ChemSpider 2D Image | N'-[(E)-(4-tert-Butylphenyl)methylene]-2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide | C28H28N4O2S

N'-[(E)-(4-tert-Butylphenyl)methylene]-2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide

  • Molecular FormulaC28H28N4O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269945

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[3-(2-Methylphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}-N'-{(E)-[4-(2-methyl-2-propanyl)phenyl]methylen}acetohydrazid [German] [ACD/IUPAC Name]
2-{[3-(2-Methylphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N'-{(E)-[4-(2-methyl-2-propanyl)phenyl]methylene}acetohydrazide [ACD/IUPAC Name]
2-{[3-(2-Méthylphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N'-{(E)-[4-(2-méthyl-2-propanyl)phényl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3,4-dihydro-3-(2-methylphenyl)-4-oxo-2-quinazolinyl]thio]-, 2-[(1E)-[4-(1,1-dimethylethyl)phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-tert-Butylphenyl)methylene]-2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
612811-28-6 [RN]
N'-[(E)-(4-tert-butylphenyl)methylidene]-2-{[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetohydrazide
N-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
N-{(1E)-2-[4-(tert-butyl)phenyl]-1-azavinyl}-2-[3-(2-methylphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]acetamide

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-017  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.004669
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -12.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5977
   Biowin2 (Non-Linear Model)     :   0.0889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7870  (months      )
   Biowin4 (Primary Survey Model) :   3.1320  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3544
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7626
 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):  1.85E-011 Pa (1.39E-013 mm Hg)
  Log Koa (Koawin est  ): 19.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+005 
       Octanol/air (Koa) model:  3.13E+006 
   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 =  37.1311 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.457 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    :  4.072E+006
      Log Koc:  6.610 

 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 = 4.064 (BCF = 1.16e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.34E+011  hours   (1.808E+010 days)
    Half-Life from Model Lake : 4.734E+012  hours   (1.973E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.0369          6.91         1000       
   Water     2.25            1.44e+003    1000       
   Soil      41.3            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

    Click to predict properties on the Chemicalize site


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