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Search term: MF = 'C_{25}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | N-(4-Ethoxyphenyl)-2-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]propanamide | C25H23N3O3S

N-(4-Ethoxyphenyl)-2-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]propanamide

  • Molecular FormulaC25H23N3O3S
  • Average mass445.533 Da
  • Monoisotopic mass445.146027 Da
  • ChemSpider ID2193919

More details:

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

N-(4-Ethoxyphenyl)-2-[(4-oxo-3-phenyl-3,4-dihydro-2-chinazolinyl)sulfanyl]propanamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]propanamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-[(4-oxo-3-phényl-3,4-dihydro-2-quinazolinyl)sulfanyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-[(3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]-N-(4-ethoxyphenyl)- [ACD/Index Name]
MFCD01809853
N-(4-ethoxyphenyl)-2-(4-oxo-3-phenyl(3-hydroquinazolin-2-ylthio))propanamide
N-(4-ETHOXYPHENYL)-2-(4-OXO-3-PHENYLQUINAZOLIN-2-YL)SULFANYLPROPANAMIDE
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)thio]propanamide
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)thio]propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2345/0099049 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 128.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 962.50
    ACD/KOC (pH 5.5): 4754.57
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 962.56
    ACD/KOC (pH 7.4): 4754.85
    Polar Surface Area: 96 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 354.7±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  0.09626
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.978E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -13.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2157
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0701  (months      )
   Biowin4 (Primary Survey Model) :   3.6978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0585
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4431
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  1.88E+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 =  44.5374 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 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    :  2.202E+005
      Log Koc:  5.343 

 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 = 3.103 (BCF = 1268)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.445E+012  hours   (1.852E+011 days)
    Half-Life from Model Lake :  4.85E+013  hours   (2.021E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00174         5.76         1000       
   Water     6.43            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  17.2            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

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