ChemSpider 2D Image | 3-(4-Aminophenyl)-2-methyl-4(3H)-quinazolinone | C15H13N3O

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

  • Molecular FormulaC15H13N3O
  • Average mass251.283 Da
  • Monoisotopic mass251.105865 Da
  • ChemSpider ID1442966

More details:






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

3-(4-Aminophenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Aminophenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Aminophényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-aminophenyl)-2-methylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(4-aminophenyl)-2-methyl- [ACD/Index Name]
27440-42-2 [RN]
27468-20-8 [RN]
3-(4-Amino-phenyl)-2-methyl-3H-quinazolin-4-one
3-(4-Amino-phenyl)-2-methyl-3H-quinazolin-4-one hydrochloride
3-(4-aminophenyl)-2-methyl-3-hydroquinazolin-4-one
More...

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

AIDS211855 [DBID]
AIDS-211855 [DBID]
BAS 08210402 [DBID]
MFCD06601904 [DBID]
ZINC02230211 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 478.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.3±29.3 °C
Index of Refraction: 1.669
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.16
ACD/KOC (pH 5.5): 100.04
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.78
ACD/KOC (pH 7.4): 150.90
Polar Surface Area: 59 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 197.3±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.34E-007 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):  83.16
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.089E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6043
   Biowin2 (Non-Linear Model)     :   0.5559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0004
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8526
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  5.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5981 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2485
      Log Koc:  3.395 

 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 = 1.506 (BCF = 32.08)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+009  hours   (4.38E+007 days)
    Half-Life from Model Lake : 1.147E+010  hours   (4.778E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1.89e-005       4.46         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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