ChemSpider 2D Image | 2-[4-(4-Oxo-4H-benzo[d][1,3]oxazin-2-yl)-phenyl]-isoindole-1,3-dione | C22H12N2O4

2-[4-(4-Oxo-4H-benzo[d][1,3]oxazin-2-yl)-phenyl]-isoindole-1,3-dione

  • Molecular FormulaC22H12N2O4
  • Average mass368.342 Da
  • Monoisotopic mass368.079712 Da
  • ChemSpider ID951015

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]- [ACD/Index Name]
2-[4-(4-Oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-(4-Oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[4-(4-Oxo-4H-3,1-benzoxazin-2-yl)phényl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[4-(4-Oxo-4H-benzo[d][1,3]oxazin-2-yl)-phenyl]-isoindole-1,3-dione
2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione
5972-28-1 [RN]
85179-18-6 [RN]

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

BAS 01170333 [DBID]
BIM-0039501.P001 [DBID]
CBMicro_039642 [DBID]
ZINC00852575 [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: 574.2±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.1±28.2 °C
    Index of Refraction: 1.723
    Molar Refractivity: 102.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 241.40
    ACD/KOC (pH 5.5): 1766.43
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 241.53
    ACD/KOC (pH 7.4): 1767.41
    Polar Surface Area: 76 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 60.7±7.0 dyne/cm
    Molar Volume: 257.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-015  (Modified Grain method)
    Subcooled liquid VP: 4.39E-012 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):  83.99
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.739E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -10.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7464
   Biowin2 (Non-Linear Model)     :   0.8650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1372
 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):  5.85E-010 Pa (4.39E-012 mm Hg)
  Log Koa (Koawin est  ): 12.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E+003 
       Octanol/air (Koa) model:  0.335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7638 E-12 cm3/molecule-sec
      Half-Life =     0.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2428
      Log Koc:  3.385 

 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 = 0.884 (BCF = 7.65)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.455E+008  hours   (2.273E+007 days)
    Half-Life from Model Lake : 5.951E+009  hours   (2.479E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.352           15.3         1000       
   Water     25.5            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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