ChemSpider 2D Image | 8-Methyl-2-[(2-pyrimidinylsulfanyl)methyl]-4(1H)-quinazolinone | C14H12N4OS

8-Methyl-2-[(2-pyrimidinylsulfanyl)methyl]-4(1H)-quinazolinone

  • Molecular FormulaC14H12N4OS
  • Average mass284.336 Da
  • Monoisotopic mass284.073181 Da
  • ChemSpider ID7491168

More details:






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

4(1H)-Quinazolinone, 8-methyl-2-[(2-pyrimidinylthio)methyl]- [ACD/Index Name]
8-Methyl-2-[(2-pyrimidinylsulfanyl)methyl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
8-Methyl-2-[(2-pyrimidinylsulfanyl)methyl]-4(1H)-quinazolinone [ACD/IUPAC Name]
8-Méthyl-2-[(2-pyrimidinylsulfanyl)méthyl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
8-Methyl-2-[(Pyrimidin-2-Ylsulfanyl)methyl]quinazolin-4(1h)-One
0RU
8-METHYL-2-[(PYRIMIDIN-2-YLSULFANYL)METHYL]-3H-QUINAZOLIN-4-ONE

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

ZINC08069869 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 477.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.7±31.5 °C
Index of Refraction: 1.723
Molar Refractivity: 80.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.98
ACD/KOC (pH 5.5): 307.47
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.98
ACD/KOC (pH 7.4): 307.47
Polar Surface Area: 93 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 202.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  105.5
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2483.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.348E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -12.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4331
   Biowin2 (Non-Linear Model)     :   0.0864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1513
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3601
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 14.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  84.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2491 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8603
      Log Koc:  3.935 

 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 = 1.244 (BCF = 17.56)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.097E+010  hours   (1.707E+009 days)
    Half-Life from Model Lake : 4.469E+011  hours   (1.862E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       9.26e-005       4.41         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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