Found 569 results

Search term: MF = 'C_{15}H_{9}NO_{3}'
ChemSpider 2D Image | 5H-Isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione | C15H9NO3

5H-Isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione

  • Molecular FormulaC15H9NO3
  • Average mass251.237 Da
  • Monoisotopic mass251.058243 Da
  • ChemSpider ID3003152

More details:

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

5H-Isoindolo[2,1-a][3,1]benzoxazin-5,11(6aH)-dion [German] [ACD/IUPAC Name]
5H-Isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione [ACD/Index Name] [ACD/IUPAC Name]
5H-Isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione [French] [ACD/IUPAC Name]
59514-99-7 [RN]
5H-benzo[4,5][1,3]oxazino[2,3-a]isoindole-5,11(6aH)-dione
6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione
9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-8,17-dione
9-oxa-1-azatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11,13,15-hexaene-8,17-dione
AC1MY1BE
AGN-PC-0JW0F3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0005109 [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: 491.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.0±28.7 °C
    Index of Refraction: 1.727
    Molar Refractivity: 67.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 64.62
    ACD/KOC (pH 5.5): 687.85
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 64.62
    ACD/KOC (pH 7.4): 687.85
    Polar Surface Area: 47 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 71.5±5.0 dyne/cm
    Molar Volume: 168.5±5.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-009  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  242.8
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -7.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0123
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4910
   Biowin6 (MITI Non-Linear Model):   0.4571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2903
 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):  5.8E-005 Pa (4.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.0032 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6807 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.9
      Log Koc:  2.143 

 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 = 1.087 (BCF = 12.21)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+006  hours   (9.864E+004 days)
    Half-Life from Model Lake : 2.583E+007  hours   (1.076E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.0115          10.8         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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