ChemSpider 2D Image | 2,3-dihydro-3-methyl-9H-isoxazolo[3,2-b]quinazolin-9-one | C11H10N2O2

2,3-dihydro-3-methyl-9H-isoxazolo[3,2-b]quinazolin-9-one

  • Molecular FormulaC11H10N2O2
  • Average mass202.209 Da
  • Monoisotopic mass202.074234 Da
  • ChemSpider ID34693

More details:

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

2,3-dihydro-3-methyl-9H-isoxazolo[3,2-b]quinazolin-9-one
253-671-9 [EINECS]
37795-71-4 [RN]
3-Methyl-2,3-dihydro-9H-[1,2]oxazolo[3,2-b]chinazolin-9-on [German] [ACD/IUPAC Name]
3-Methyl-2,3-dihydro-9H-[1,2]oxazolo[3,2-b]quinazolin-9-one [ACD/IUPAC Name]
3-Méthyl-2,3-dihydro-9H-[1,2]oxazolo[3,2-b]quinazolin-9-one [French] [ACD/IUPAC Name]
3-methyl-2,3-dihydro-9H-isoxazolo(3,2-b)quinazolin-9-one
9H-Isoxazolo[3,2-b]quinazolin-9-one, 2,3-dihydro-3-methyl- [ACD/Index Name]
2,3-Dihydro-3-methyl-9H-isoxazolo(3,2-b)quinazolin-9-one
3-METHYL-2H,3H,9H-[1,2]OXAZOLO[3,2-B]QUINAZOLIN-9-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Q26W1926O0 [DBID]
UNII:Q26W1926O0 [DBID]
W-2451 [DBID]
BRN 1076001 [DBID]
NSC 294839 [DBID]
NSC294839 [DBID]
W 2451 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 330.8±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: 153.9±23.2 °C
Index of Refraction: 1.693
Molar Refractivity: 54.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.40
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 90.40
Polar Surface Area: 42 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 142.5±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-006  (Modified Grain method)
    Subcooled liquid VP: 8.19E-005 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):  817.3
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1662.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -8.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.5343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7523  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1760
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2942
 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):  0.0109 Pa (8.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.00337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00983 
       Mackay model           :  0.0215 
       Octanol/air (Koa) model:  0.212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2970 E-12 cm3/molecule-sec
      Half-Life =     1.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1463
      Log Koc:  3.165 

 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 = 0.848 (BCF = 7.053)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.575E+006  hours   (1.906E+005 days)
    Half-Life from Model Lake :  4.99E+007  hours   (2.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.00353         27.6         1000       
   Water     22.7            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 710 hr

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