ChemSpider 2D Image | 2-(1,3-Benzoxazol-2-ylamino)-4,7,7-trimethyl-7,8-dihydro-5(6H)-quinazolinone | C18H18N4O2

2-(1,3-Benzoxazol-2-ylamino)-4,7,7-trimethyl-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC18H18N4O2
  • Average mass322.361 Da
  • Monoisotopic mass322.142975 Da
  • ChemSpider ID661288

More details:

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

2-(1,3-Benzoxazol-2-ylamino)-4,7,7-trimethyl-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-ylamino)-4,7,7-trimethyl-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-ylamino)-4,7,7-triméthyl-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 2-(2-benzoxazolylamino)-7,8-dihydro-4,7,7-trimethyl- [ACD/Index Name]
2-(1,3-benzoxazol-2-ylamino)-4,7,7-trimethyl-6,8-dihydroquinazolin-5-one
2-(1,3-benzoxazol-2-ylamino)-4,7,7-trimethyl-7,8-dihydroquinazolin-5(6H)-one
2-(Benzooxazol-2-ylamino)-4,7,7-trimethyl-7,8-dihydro-6H-quinazolin-5-one
2-(benzoxazol-2-ylamino)-4,7,7-trimethyl-6,7,8-trihydroquinazolin-5-one
524057-14-5 [RN]

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

BAS 06107448 [DBID]
ZINC00211487 [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: 534.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.0±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.61
    ACD/KOC (pH 5.5): 1891.80
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 265.62
    ACD/KOC (pH 7.4): 1891.88
    Polar Surface Area: 81 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 250.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  1.4
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.878E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -10.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2926
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9675  (months      )
   Biowin4 (Primary Survey Model) :   2.9615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1801
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3223
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 15.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.7086 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.274 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5023
      Log Koc:  3.701 

 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 = 1.896 (BCF = 78.77)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+009  hours   (7.436E+007 days)
    Half-Life from Model Lake : 1.947E+010  hours   (8.112E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       2.24e-005       0.842        1000       
   Water     7.77            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  6.99            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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