Found 718 results

Search term: MF = 'C_{21}H_{16}N_{2}O'
ChemSpider 2D Image | 3-(4-Biphenylyl)-2-methyl-4(3H)-quinazolinone | C21H16N2O

3-(4-Biphenylyl)-2-methyl-4(3H)-quinazolinone

  • Molecular FormulaC21H16N2O
  • Average mass312.365 Da
  • Monoisotopic mass312.126251 Da
  • ChemSpider ID767522

More details:

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

3-(1,1'-biphenyl-4-yl)-2-methylquinazolin-4(3H)-one
3-(4-Biphenylyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Biphenylyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Biphénylyl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[1,1'-biphenyl]-4-yl-2-methyl- [ACD/Index Name]
2-methyl-3-(4-phenylphenyl)-3-hydroquinazolin-4-one
2-methyl-3-(4-phenylphenyl)quinazolin-4-one
3-(biphenyl-4-yl)-2-methylquinazolin-4(3H)-one
3-Biphenyl-4-yl-2-methyl-3H-quinazolin-4-one
424803-68-9 [RN]

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

BIM-0042942.P001 [DBID]
CBMicro_043171 [DBID]
ZINC00448592 [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: 512.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±28.2 °C
    Index of Refraction: 1.641
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 305.23
    ACD/KOC (pH 5.5): 2088.47
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 305.89
    ACD/KOC (pH 7.4): 2093.00
    Polar Surface Area: 33 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 268.5±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-008 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):  0.1906
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.499E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9371
   Biowin2 (Non-Linear Model)     :   0.9554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0167
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8338
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 13.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5439 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.795E+004
      Log Koc:  4.763 

 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 = 3.571 (BCF = 3720)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.389E+006  hours   (2.246E+005 days)
    Half-Life from Model Lake : 5.879E+007  hours   (2.45E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0372          19           1000       
   Water     5.36            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  37.6            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement