ChemSpider 2D Image | 2-{[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]methyl}-3-phenyl-4(3H)-quinazolinone | C21H18N4OS

2-{[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]methyl}-3-phenyl-4(3H)-quinazolinone

  • Molecular FormulaC21H18N4OS
  • Average mass374.459 Da
  • Monoisotopic mass374.120117 Da
  • ChemSpider ID1154019

More details:

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

2-{[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]methyl}-3-phenyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-{[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]methyl}-3-phenyl-4(3H)-quinazolinone [ACD/IUPAC Name]
2-{[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]méthyl}-3-phényl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-{[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]methyl}-3-phenylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-3-phenyl- [ACD/Index Name]
2-([(4,6-DIMETHYLPYRIMIDIN-2-YL)THIO]METHYL)-3-PHENYLQUINAZOLIN-4(3H)-ONE
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-3-phenyl-3H-quinazolin-4-one
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one
2-{[(4,6-dimethyl-2-pyrimidinyl)thio]methyl}-3-phenyl-4(3H)-quinazolinone
2-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-3-phenylquinazolin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/33492058 [DBID]
ChemDiv2_004162 [DBID]
ZINC01231759 [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: 566.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±30.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 110.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 254.32
    ACD/KOC (pH 5.5): 1833.81
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 254.36
    ACD/KOC (pH 7.4): 1834.13
    Polar Surface Area: 84 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 291.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  0.1841
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0169
   Biowin2 (Non-Linear Model)     :   0.9656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1898  (months      )
   Biowin4 (Primary Survey Model) :   3.3807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0607
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1855
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 16.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  5.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8740 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.39E+004
      Log Koc:  4.530 

 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 = 3.248 (BCF = 1769)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.27E+009  hours   (3.446E+008 days)
    Half-Life from Model Lake : 9.022E+010  hours   (3.759E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000636        7.81         1000       
   Water     5.64            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

    Click to predict properties on the Chemicalize site


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