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Search term: MF = 'C_{25}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | MFCD03223777 | C25H23N3O3S

MFCD03223777

  • Molecular FormulaC25H23N3O3S
  • Average mass445.533 Da
  • Monoisotopic mass445.146027 Da
  • ChemSpider ID1068967

More details:

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

477330-69-1 [RN]
Acetamide, 2-[[3,4-dihydro-3-(4-methylphenyl)-4-oxo-2-quinazolinyl]thio]-N-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
MFCD03223777
N-(2-Methoxy-5-methylphenyl)-2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-5-methylphenyl)-2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Méthoxy-5-méthylphényl)-2-{[3-(4-méthylphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2-methoxy-5-methylphenyl)-2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
N-(2-Methoxy-5-methylphenyl)-2-((4-oxo-3-(p-tolyl)-3,4-dihydroquinazolin-2-yl)thio)acetamide
N-(2-METHOXY-5-METHYLPHENYL)-2-([3-(4-METHYLPHENYL)-4-OXO-3,4-DIHYDRO-2-QUINAZOLINYL]SULFANYL)ACETAMIDE
N-(2-methoxy-5-methylphenyl)-2-[3-(4-methylphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]acetamide
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    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: 1.643
    Molar Refractivity: 128.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1559.64
    ACD/KOC (pH 5.5): 6716.56
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1559.85
    ACD/KOC (pH 7.4): 6717.48
    Polar Surface Area: 96 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 353.8±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-016  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  0.2022
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -14.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1970
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8983  (months      )
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0583
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9685
 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):  1.03E-010 Pa (7.74E-013 mm Hg)
  Log Koa (Koawin est  ): 18.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+004 
       Octanol/air (Koa) model:  1.14E+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 =  52.6441 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.438 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    :  1.934E+005
      Log Koc:  5.286 

 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 = 2.812 (BCF = 649.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.437E+012  hours   (2.682E+011 days)
    Half-Life from Model Lake : 7.022E+013  hours   (2.926E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00205         4.88         1000       
   Water     7.61            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.63            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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