ChemSpider 2D Image | 1-(3-Methoxyphenyl)-3-[(4,6,7-trimethyl-2-quinazolinyl)sulfanyl]-2,5-pyrrolidinedione | C22H21N3O3S

1-(3-Methoxyphenyl)-3-[(4,6,7-trimethyl-2-quinazolinyl)sulfanyl]-2,5-pyrrolidinedione

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID2185235

More details:

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

1-(3-Methoxyphenyl)-3-[(4,6,7-trimethyl-2-chinazolinyl)sulfanyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)-3-[(4,6,7-trimethyl-2-quinazolinyl)sulfanyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(3-Méthoxyphényl)-3-[(4,6,7-triméthyl-2-quinazolinyl)sulfanyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(3-methoxyphenyl)-3-[(4,6,7-trimethylquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-(3-methoxyphenyl)-3-[(4,6,7-trimethyl-2-quinazolinyl)thio]- [ACD/Index Name]
1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
1-(3-Methoxy-phenyl)-3-(4,6,7-trimethyl-quinazolin-2-ylsulfanyl)-pyrrolidine-2,5-dione
1-(3-methoxyphenyl)-3-[(4,6,7-trimethyl-2-quinazolinyl)thio]-2,5-pyrrolidinedione
384797-10-8 [RN]

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

BAS 03450430 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 720.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.3±3.0 kJ/mol
    Flash Point: 389.5±35.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 113.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 244.23
    ACD/KOC (pH 5.5): 1781.48
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 244.27
    ACD/KOC (pH 7.4): 1781.72
    Polar Surface Area: 98 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 68.9±5.0 dyne/cm
    Molar Volume: 300.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-014  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  4.764
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8495
   Biowin2 (Non-Linear Model)     :   0.7689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0160  (months      )
   Biowin4 (Primary Survey Model) :   3.1314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0986
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8339
 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):  8.84E-010 Pa (6.63E-012 mm Hg)
  Log Koa (Koawin est  ): 14.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+003 
       Octanol/air (Koa) model:  224 
   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 = 191.0334 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 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    :  9759
      Log Koc:  3.989 

 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 = 1.790 (BCF = 61.65)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+010  hours   (1.082E+009 days)
    Half-Life from Model Lake : 2.834E+011  hours   (1.181E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0228          1.34         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.564           1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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