ChemSpider 2D Image | 3-(Diphenylamino)-2-methyl-4(3H)-quinazolinone | C21H17N3O

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

  • Molecular FormulaC21H17N3O
  • Average mass327.379 Da
  • Monoisotopic mass327.137177 Da
  • ChemSpider ID519690

More details:

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

3-(Diphenylamino)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(Diphenylamino)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(Diphénylamino)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(diphenylamino)-2-methylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(diphenylamino)-2-methyl- [ACD/Index Name]
Quinazolin-4(3H)-one, 2-methyl-3-diphenylamino-
2-methyl-3-(N-phenylanilino)quinazolin-4-one
3-(diphenylamino)-2-methyl-3-hydroquinazolin-4-one
3-(DIPHENYLAMINO)-2-METHYLQUINAZOLIN-4-ONE
342379-97-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3310/0140697 [DBID]
AE-848/12917030 [DBID]
BIM-0042548.P001 [DBID]
CBMicro_042472 [DBID]
ZINC04147716 [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: 491.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.2±24.0 °C
Index of Refraction: 1.641
Molar Refractivity: 100.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.45
ACD/KOC (pH 5.5): 2221.55
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.45
ACD/KOC (pH 7.4): 2221.57
Polar Surface Area: 36 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 279.2±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.7946
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -9.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.8763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1464
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1431
 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):  4.01E-006 Pa (3.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  54.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1192 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+005
      Log Koc:  5.038 

 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 = 2.931 (BCF = 853.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+008  hours   (7.663E+006 days)
    Half-Life from Model Lake : 2.006E+009  hours   (8.36E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.00158         6.24         1000       
   Water     9.36            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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