ChemSpider 2D Image | MFCD03222997 | C24H20N2O4S

MFCD03222997

  • Molecular FormulaC24H20N2O4S
  • Average mass432.492 Da
  • Monoisotopic mass432.114380 Da
  • ChemSpider ID1455913

More details:

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

3-(4-METHOXYPHENYL)-2-((2-(3-METHOXYPHENYL)-2-OXOETHYL)THIO)-4(3H)-QUINAZOLINONE
3-(4-Methoxyphenyl)-2-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-2-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-2-{[2-(3-méthoxyphényl)-2-oxoéthyl]sulfanyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(4-methoxyphenyl)-2-[[2-(3-methoxyphenyl)-2-oxoethyl]thio]- [ACD/Index Name]
754230-01-8 [RN]
MFCD03222997
3-(4-Methoxyphenyl)-2-((2-(3-methoxyphenyl)-2-oxoethyl)thio)quinazolin-4(3H)-one
3-(4-methoxyphenyl)-2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
3-(4-methoxyphenyl)-2-[2-(3-methoxyphenyl)-2-oxoethylthio]-3-hydroquinazolin-4-one
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 633.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.7±34.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 121.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 746.90
    ACD/KOC (pH 5.5): 3965.35
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 746.90
    ACD/KOC (pH 7.4): 3965.37
    Polar Surface Area: 94 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 340.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-013  (Modified Grain method)
    Subcooled liquid VP: 6.56E-011 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):  0.1916
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -15.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0224
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0505  (months      )
   Biowin4 (Primary Survey Model) :   3.5612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2091
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0460
 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):  8.75E-009 Pa (6.56E-011 mm Hg)
  Log Koa (Koawin est  ): 20.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  343 
       Octanol/air (Koa) model:  3.14E+007 
   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 =  30.2552 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.242 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    :  1.041E+004
      Log Koc:  4.018 

 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 = 2.068 (BCF = 116.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+014  hours   (5.42E+012 days)
    Half-Life from Model Lake : 1.419E+015  hours   (5.913E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       9.6e-007        8.48         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement