ChemSpider 2D Image | 6-{[(4-Methylphenyl)sulfanyl]methyl}-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone | C23H23N5OS

6-{[(4-Methylphenyl)sulfanyl]methyl}-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone

  • Molecular FormulaC23H23N5OS
  • Average mass417.527 Da
  • Monoisotopic mass417.162323 Da
  • ChemSpider ID1116509

More details:

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

4(1H)-Pyrimidinone, 6-[[(4-methylphenyl)thio]methyl]-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]- [ACD/Index Name]
6-{[(4-Methylphenyl)sulfanyl]methyl}-2-[(4,6,7-trimethyl-2-chinazolinyl)amino]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-{[(4-Methylphenyl)sulfanyl]methyl}-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-{[(4-Méthylphényl)sulfanyl]méthyl}-2-[(4,6,7-triméthyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-{[(4-methylphenyl)sulfanyl]methyl}-2-[(4,6,7-trimethylquinazolin-2-yl)amino]pyrimidin-4(1H)-one
371142-76-6 [RN]
6-[(4-methylphenyl)sulfanylmethyl]-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-4-one
6-[(4-methylphenylthio)methyl]-2-[(4,6,7-trimethylquinazolin-2-yl)amino]hydropyrimidin-4-one
6-{[(4-methylphenyl)sulfanyl]methyl}-2-{[(2Z)-4,6,7-trimethylquinazolin-2(3H)-ylidene]amino}pyrimidin-4(1H)-one
6-{[(4-methylphenyl)thio]methyl}-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01164867 [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: 654.7±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.7±32.1 °C
    Index of Refraction: 1.683
    Molar Refractivity: 121.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1901.24
    ACD/KOC (pH 5.5): 7312.97
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 497.52
    ACD/KOC (pH 7.4): 1913.69
    Polar Surface Area: 105 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 320.4±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-016  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.7978
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -14.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5337
   Biowin2 (Non-Linear Model)     :   0.0745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8421  (months      )
   Biowin4 (Primary Survey Model) :   2.8628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4170
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5489
 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):  3.75E-011 Pa (2.81E-013 mm Hg)
  Log Koa (Koawin est  ): 18.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+004 
       Octanol/air (Koa) model:  2.25E+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 = 173.0369 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  8.425E+006
      Log Koc:  6.926 

 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 = 2.433 (BCF = 271.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.822E+013  hours   (1.593E+012 days)
    Half-Life from Model Lake :  4.17E+014  hours   (1.737E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00102         1.4          1000       
   Water     8.53            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.03            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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