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Search term: JXNRULRHASYXOD-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1-Methyl-4-phenyl-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione | C15H13NO3

1-Methyl-4-phenyl-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

  • Molecular FormulaC15H13NO3
  • Average mass255.269 Da
  • Monoisotopic mass255.089539 Da
  • ChemSpider ID2120735

More details:






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

1-Methyl-4-phenyl-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-3,5-dion [German] [ACD/IUPAC Name]
1-Methyl-4-phenyl-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione [ACD/IUPAC Name]
1-Méthyl-4-phényl-10-oxa-4-azatricyclo[5.2.1.02,6]déc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4,7-Epoxy-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-4-methyl-2-phenyl- [ACD/Index Name]
4-methyl-2-phenyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
noname

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

BIM-0019590.P001 [DBID]
CBMicro_019815 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 480.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.7±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.98
ACD/KOC (pH 5.5): 218.01
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.98
ACD/KOC (pH 7.4): 218.01
Polar Surface Area: 47 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 186.8±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  2.683e+004
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2228
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1226
 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):  6.59E-005 Pa (4.94E-007 mm Hg)
  Log Koa (Koawin est  ): 8.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  4.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.00373 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1905 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.17
      Log Koc:  1.807 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.171E+006  hours   (3.821E+005 days)
    Half-Life from Model Lake :     1E+008  hours   (4.169E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00452         2.34         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 964 hr




                    

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