ChemSpider 2D Image | 2-Amino-7-(p-tolyl)-7,8-dihydroquinazolin-5(6H)-one | C15H15N3O

2-Amino-7-(p-tolyl)-7,8-dihydroquinazolin-5(6H)-one

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID2160101

More details:

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

2-Amino-7-(4-methylphenyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-Amino-7-(4-methylphenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-Amino-7-(4-méthylphényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-amino-7-(4-methylphenyl)-7,8-dihydroquinazolin-5(6H)-one
2-Amino-7-(p-tolyl)-7,8-dihydroquinazolin-5(6H)-one
354538-15-1 [RN]
5(6H)-Quinazolinone, 2-amino-7,8-dihydro-7-(4-methylphenyl)- [ACD/Index Name]
(7S)-2-amino-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-amino-7-(4-methylphenyl)-6,7,8-trihydroquinazolin-5-one
2-amino-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02101908 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 487.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.6±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.63
    ACD/KOC (pH 5.5): 725.46
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 69.65
    ACD/KOC (pH 7.4): 725.74
    Polar Surface Area: 69 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 201.9±3.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-008  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  119.4
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.415E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -7.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5640
   Biowin2 (Non-Linear Model)     :   0.2285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0446
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0057
 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):  0.000407 Pa (3.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.00733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  0.37 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7716 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.2
      Log Koc:  2.489 

 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 = 0.514 (BCF = 3.269)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.433E+006  hours   (1.014E+005 days)
    Half-Life from Model Lake : 2.654E+007  hours   (1.106E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0041          14.4         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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