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Search term: MF = 'C_{21}H_{16}N_{2}O_{2}'
ChemSpider 2D Image | 2-Benzyl-3-(3-hydroxyphenyl)-4(3H)-quinazolinone | C21H16N2O2

2-Benzyl-3-(3-hydroxyphenyl)-4(3H)-quinazolinone

  • Molecular FormulaC21H16N2O2
  • Average mass328.364 Da
  • Monoisotopic mass328.121185 Da
  • ChemSpider ID623675

More details:

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

2-Benzyl-3-(3-hydroxy-phenyl)-3H-quinazolin-4-one
2-Benzyl-3-(3-hydroxyphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-Benzyl-3-(3-hydroxyphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-Benzyl-3-(3-hydroxyphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-benzyl-3-(3-hydroxyphenyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(3-hydroxyphenyl)-2-(phenylmethyl)- [ACD/Index Name]
201293-01-8 [RN]
2-benzyl-3-(3-hydroxyphenyl)quinazolin-4-one

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

AJ-292/14559021 [DBID]
BAS 03020916 [DBID]
ZINC00110592 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 296.1±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 97.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.64
    ACD/KOC (pH 5.5): 1541.19
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.39
    ACD/KOC (pH 7.4): 1531.53
    Polar Surface Area: 53 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 266.6±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-012  (Modified Grain method)
    Subcooled liquid VP: 8.86E-010 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):  1.673
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.746E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -12.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0999
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0228
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7953
 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):  1.18E-007 Pa (8.86E-010 mm Hg)
  Log Koa (Koawin est  ): 17.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.4 
       Octanol/air (Koa) model:  2.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2888 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.047E+005
      Log Koc:  5.020 

 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 = 3.158 (BCF = 1437)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.052E+010  hours   (2.105E+009 days)
    Half-Life from Model Lake : 5.511E+011  hours   (2.296E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000186        1.28         1000       
   Water     8.1             900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  18.9            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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