ChemSpider 2D Image | 6-Methyl-4-phenyl-2(1H)-quinazolinone | C15H12N2O

6-Methyl-4-phenyl-2(1H)-quinazolinone

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID56808

More details:

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

13961-64-3 [RN]
2(1H)-Quinazolinone, 6-methyl-4-phenyl- [ACD/Index Name]
6-Methyl-4-phenyl-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
6-Methyl-4-phenyl-2(1H)-quinazolinone [ACD/IUPAC Name]
6-Méthyl-4-phényl-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
6-methyl-4-phenylquinazolin-2(1H)-one
2(1H)-QUINAZOLINONE,6-METHYL-4-PHENYL-
5-24-04-00373 [Beilstein]
6-Methyl-4-phenyl-1H-quinazolin-2-one
6-methyl-4-phenylhydroquinazolin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00163841 [DBID]
BRN 0194242 [DBID]
ChemDiv2_000239 [DBID]
Enamine_001659 [DBID]
EU-0066891 [DBID]
ZINC00174935 [DBID]
ZINC00191279 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.58
    ACD/KOC (pH 5.5): 421.30
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.58
    ACD/KOC (pH 7.4): 421.30
    Polar Surface Area: 41 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 194.4±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) =  2.28
    Log Kow (Exper. database match) =  2.32
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.63E-006 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):  293.8
       log Kow used: 2.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (exp database)
  Log Kaw used:  -6.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1164
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  0.000484 Pa (3.63E-006 mm Hg)
  Log Koa (Koawin est  ): 9.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0062 
       Octanol/air (Koa) model:  0.000298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.0233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1653 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.106E+004
      Log Koc:  4.492 

 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 = 1.086 (BCF = 12.2)
       log Kow used: 2.32 (expkow database)

 Volatilization from Water:
    Henry LC:  4.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.138E+005  hours   (8907 days)
    Half-Life from Model Lake : 2.332E+006  hours   (9.717E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.0373          3.82         1000       
   Water     19.4            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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