ChemSpider 2D Image | 3-(4-Methoxyphenyl)-2-{4-methoxy-3-[(2-pyridinylsulfanyl)methyl]phenyl}-2,3-dihydro-4(1H)-quinazolinone | C28H25N3O3S

3-(4-Methoxyphenyl)-2-{4-methoxy-3-[(2-pyridinylsulfanyl)methyl]phenyl}-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC28H25N3O3S
  • Average mass483.581 Da
  • Monoisotopic mass483.161652 Da
  • ChemSpider ID2162638

More details:

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

3-(4-Methoxyphenyl)-2-{4-methoxy-3-[(2-pyridinylsulfanyl)methyl]phenyl}-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-2-{4-methoxy-3-[(2-pyridinylsulfanyl)methyl]phenyl}-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-2-{4-méthoxy-3-[(2-pyridinylsulfanyl)méthyl]phényl}-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-methoxyphenyl)-2-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 2,3-dihydro-3-(4-methoxyphenyl)-2-[4-methoxy-3-[(2-pyridinylthio)methyl]phenyl]- [ACD/Index Name]
3-(4-methoxyphenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1,2-dihydroquinazolin-4-one
3-(4-Methoxy-phenyl)-2-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)-phenyl]-2,3-dihydro-1H-quinazolin-4-one
3-(4-methoxyphenyl)-2-[4-methoxy-3-[(2-pyridylthio)methyl]phenyl]-1,2-dihydroquinazolin-4-one
3-(4-methoxyphenyl)-2-{4-methoxy-3-[(2-pyridinylthio)methyl]phenyl}-2,3-dihydro-4(1H)-quinazolinone
312626-78-1 [RN]

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

BIM-0006152.P001 [DBID]
CBMicro_006367 [DBID]
ChemDiv1_003859 [DBID]
EU-0005119 [DBID]
MLS000572432 [DBID]
SMR000194390 [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: 713.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.4±3.0 kJ/mol
    Flash Point: 385.5±32.9 °C
    Index of Refraction: 1.699
    Molar Refractivity: 138.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4357.96
    ACD/KOC (pH 5.5): 14005.99
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4367.66
    ACD/KOC (pH 7.4): 14037.18
    Polar Surface Area: 89 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 68.6±5.0 dyne/cm
    Molar Volume: 359.8±5.0 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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-015  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.05678
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -14.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6030
   Biowin2 (Non-Linear Model)     :   0.4463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3420
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5774
 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):  1.95E-010 Pa (1.46E-012 mm Hg)
  Log Koa (Koawin est  ): 19.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+004 
       Octanol/air (Koa) model:  7.24E+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 = 166.9646 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 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    :  1.75E+006
      Log Koc:  6.243 

 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 = 3.092 (BCF = 1236)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+013  hours   (7.775E+011 days)
    Half-Life from Model Lake : 2.036E+014  hours   (8.482E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000129        1.54         1000       
   Water     3.05            4.32e+003    1000       
   Soil      84.6            8.64e+003    1000       
   Sediment  12.4            3.89e+004    0          
     Persistence Time: 9.22e+003 hr

    Click to predict properties on the Chemicalize site


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