ChemSpider 2D Image | 7,8-Dihydro-7,7-dimethyl-2-[(4-methylphenyl)amino]-5(6H)-quinazolinone | C17H19N3O

7,8-Dihydro-7,7-dimethyl-2-[(4-methylphenyl)amino]-5(6H)-quinazolinone

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID821534

More details:

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

5(1H)-quinazolinone, 2,6,7,8-tetrahydro-7,7-dimethyl-2-[(4-methylphenyl)imino]-, (2Z)-
5(6H)-quinazolinone, 7,8-dihydro-7,7-dimethyl-2-[(4-methylphenyl)amino]- [ACD/Index Name]
669724-42-9 [RN]
7,7-Dimethyl-2-[(4-methylphenyl)amino]-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7,7-Diméthyl-2-[(4-méthylphényl)amino]-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
7,8-Dihydro-7,7-dimethyl-2-[(4-methylphenyl)amino]-5(6H)-quinazolinone
(2Z)-7,7-dimethyl-2-[(4-methylphenyl)imino]-2,6,7,8-tetrahydroquinazolin-5(1H)-one
7,7-dimethyl-2-(4-methylanilino)-6,8-dihydroquinazolin-5-one
7,7-dimethyl-2-[(4-methylphenyl)amino]-6,7,8-trihydroquinazolin-5-one
7,7-dimethyl-2-[(4-methylphenyl)amino]-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00542610 [DBID]
ZINC01295050 [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: 463.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.1±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 809.84
    ACD/KOC (pH 5.5): 4201.55
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 810.00
    ACD/KOC (pH 7.4): 4202.38
    Polar Surface Area: 55 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 239.9±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  4.769
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.694E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3121
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0582  (months      )
   Biowin4 (Primary Survey Model) :   3.0207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0498
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4177
 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):  0.000503 Pa (3.77E-006 mm Hg)
  Log Koa (Koawin est  ): 10.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00597 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.3297 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 1.632 (BCF = 42.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.126E+005  hours   (8857 days)
    Half-Life from Model Lake : 2.319E+006  hours   (9.663E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0159          1.41         1000       
   Water     10.3            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  4.13            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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