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Search term: MF = 'C_{18}H_{12}N_{2}O_{3}'
ChemSpider 2D Image | 2-[(3-Phenyl-1,2-oxazol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione | C18H12N2O3

2-[(3-Phenyl-1,2-oxazol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC18H12N2O3
  • Average mass304.299 Da
  • Monoisotopic mass304.084778 Da
  • ChemSpider ID1221008

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[(3-phenyl-5-isoxazolyl)methyl]- [ACD/Index Name]
2-[(3-Phenyl-1,2-oxazol-5-yl)methyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(3-Phenyl-1,2-oxazol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(3-Phényl-1,2-oxazol-5-yl)méthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[(3-phenyl-1,2-oxazol-5-yl)methyl]isoindole-1,3-dione
2-[(3-phenyl-5-isoxazolyl)methyl]-1H-isoindole-1,3(2H)-dione
478048-73-6 [RN]
MFCD01315091 [MDL number]

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

MLS000326360 [DBID]
SMR000178972 [DBID]
ZINC01392406 [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: 513.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.3±26.8 °C
    Index of Refraction: 1.658
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.76
    ACD/KOC (pH 5.5): 985.28
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.76
    ACD/KOC (pH 7.4): 985.28
    Polar Surface Area: 63 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 222.2±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.7E-009 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):  21.34
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7308
   Biowin2 (Non-Linear Model)     :   0.6193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1667
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0926
 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):  3.6E-007 Pa (2.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33 
       Octanol/air (Koa) model:  6.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2487 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+004
      Log Koc:  4.074 

 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 = 1.766 (BCF = 58.32)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.996E+008  hours   (2.915E+007 days)
    Half-Life from Model Lake : 7.631E+009  hours   (3.18E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00534         4.12         1000       
   Water     12.4            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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