ChemSpider 2D Image | 6-Amino-3-benzyl-4(3H)-quinazolinone | C15H13N3O

6-Amino-3-benzyl-4(3H)-quinazolinone

  • Molecular FormulaC15H13N3O
  • Average mass251.283 Da
  • Monoisotopic mass251.105865 Da
  • ChemSpider ID9393990

More details:

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

4(3H)-Quinazolinone, 6-amino-3-(phenylmethyl)- [ACD/Index Name]
591755-14-5 [RN]
6-Amino-3-benzyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
6-Amino-3-benzyl-4(3H)-quinazolinone [ACD/IUPAC Name]
6-Amino-3-benzyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
6-amino-3-benzylquinazolin-4(3H)-one
4(3H)-quinazolinone, 6-amino-3-(phenylmethyl)
6-amino-3-benzyl-3,4-dihydroquinazolin-4-one
6-Amino-3-benzyl-3H-quinazolin-4-one
6-amino-3-benzyl-3-hydroquinazolin-4-one
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.8±32.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 73.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 9.91
    ACD/KOC (pH 5.5): 179.19
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.02
    ACD/KOC (pH 7.4): 181.15
    Polar Surface Area: 59 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 198.1±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  969.3
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  457.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.059E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -12.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7324
   Biowin2 (Non-Linear Model)     :   0.8833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0440
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5228
 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):  7.99E-005 Pa (5.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4022 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2040
      Log Koc:  3.310 

 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 = 0.545 (BCF = 3.504)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.053E+010  hours   (1.689E+009 days)
    Half-Life from Model Lake : 4.421E+011  hours   (1.842E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       7.23e-007       3.15         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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