ChemSpider 2D Image | 2,3-Dihydro-9H-[1,2]oxazolo[3,2-b]quinazolin-9-one | C10H8N2O2


  • Molecular FormulaC10H8N2O2
  • Average mass188.183 Da
  • Monoisotopic mass188.058578 Da
  • ChemSpider ID34692

More details:

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

2,3-Dihydro-9H-[1,2]oxazolo[3,2-b]chinazolin-9-on [German] [ACD/IUPAC Name]
2,3-Dihydro-9H-[1,2]oxazolo[3,2-b]quinazolin-9-one [ACD/IUPAC Name]
2,3-Dihydro-9H-[1,2]oxazolo[3,2-b]quinazolin-9-one [French] [ACD/IUPAC Name]
37795-69-0 [RN]
9H-Isoxazolo[3,2-b]quinazolin-9-one, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-9H-isoxazolo(3,2-b)chinazolin-9-on [German]
2,3-Dihydro-9H-isoxazolo(3,2-b)chinazolin-9-on [German]

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

6152QM1944 [DBID]
W-2429 [DBID]
BRN 1076660 [DBID]
NSC 294836 [DBID]
NSC294836 [DBID]
UNII:6152QM1944 [DBID]
UNII-6152QM1944 [DBID]
W 2429 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 330.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.4±23.2 °C
    Index of Refraction: 1.719
    Molar Refractivity: 50.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.33
    ACD/KOC (pH 5.5): 63.81
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.33
    ACD/KOC (pH 7.4): 63.81
    Polar Surface Area: 42 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 127.3±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) =  1.59
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  350.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  128.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000129 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):  2187
           log Kow used: 1.59 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5109.7 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.37E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.336E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.59  (KowWin est)
      Log Kaw used:  -8.252  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.842
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6580
       Biowin2 (Non-Linear Model)     :   0.5833
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7833  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5762  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2246
       Biowin6 (MITI Non-Linear Model):   0.1242
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2143
     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):  0.0172 Pa (0.000129 mm Hg)
      Log Koa (Koawin est  ): 9.842
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000174 
           Octanol/air (Koa) model:  0.00171 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00626 
           Mackay model           :  0.0138 
           Octanol/air (Koa) model:  0.12 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.1556 E-12 cm3/molecule-sec
          Half-Life =     1.311 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.738 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  885
          Log Koc:  2.947 
     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 = 0.527 (BCF = 3.364)
           log Kow used: 1.59 (estimated)
     Volatilization from Water:
        Henry LC:  1.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.863E+006  hours   (2.443E+005 days)
        Half-Life from Model Lake : 6.396E+007  hours   (2.665E+006 days)
     Removal In Wastewater Treatment:
        Total removal:               2.00  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  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       0.00284         31.5         1000       
       Water     27.9            360          1000       
       Soil      72              720          1000       
       Sediment  0.0699          3.24e+003    0          
         Persistence Time: 662 hr

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