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ChemSpider 2D Image | 3-Hydroxy-2-(3-methylphenyl)-4(3H)-quinazolinone | C15H12N2O2

3-Hydroxy-2-(3-methylphenyl)-4(3H)-quinazolinone

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID3287859

More details:






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

3-Hydroxy-2-(3-methylphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-Hydroxy-2-(3-methylphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-Hydroxy-2-(3-méthylphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-hydroxy-2-(3-methylphenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 465.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.2±26.8 °C
Index of Refraction: 1.655
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.34
ACD/KOC (pH 5.5): 549.17
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 35.55
ACD/KOC (pH 7.4): 412.48
Polar Surface Area: 53 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 197.8±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-011  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  126.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.5009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0688
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  5.77E-007 Pa (4.33E-009 mm Hg)
  Log Koa (Koawin est  ): 14.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2 
       Octanol/air (Koa) model:  40.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4694 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+004
      Log Koc:  4.172 

 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 = 1.336 (BCF = 21.69)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+010  hours   (5.943E+008 days)
    Half-Life from Model Lake : 1.556E+011  hours   (6.483E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000138        9.35         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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