ChemSpider 2D Image | 4-Phenyl-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione | C14H13NO3

4-Phenyl-10-oxa-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

  • Molecular FormulaC14H13NO3
  • Average mass243.258 Da
  • Monoisotopic mass243.089539 Da
  • ChemSpider ID78036

More details:

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

4,7-Epoxy-1H-isoindole-1,3(2H)-dione, hexahydro-2-phenyl- [ACD/Index Name]
4-Phenyl-10-oxa-4-azatricyclo[5.2.1.02,6]decan-3,5-dion [German] [ACD/IUPAC Name]
4-Phenyl-10-oxa-4-azatricyclo[5.2.1.02,6]decane-3,5-dione [ACD/IUPAC Name]
4-Phényl-10-oxa-4-azatricyclo[5.2.1.02,6]décane-3,5-dione [French] [ACD/IUPAC Name]
17183-11-8 [RN]
17532-19-3 [RN]
2-PHENYLHEXAHYDRO-1H-4,7-EPOXYISOINDOLE-1,3(2H)-DIONE
exo,cis-N-Phenyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboximide

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

BIM-0011607.P001 [DBID]
CBMicro_011802 [DBID]
SDCCGMLS-0064592.P001 [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: 492.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.8±26.8 °C
Index of Refraction: 1.621
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.79
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 75.79
Polar Surface Area: 47 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 178.7±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  4.997e+004
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  506.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.800E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -8.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4125
   Biowin2 (Non-Linear Model)     :   0.1115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1202
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2376
 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):  9.83E-005 Pa (7.37E-007 mm Hg)
  Log Koa (Koawin est  ): 8.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  3.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.00251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4470 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.01
      Log Koc:  1.623 

 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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+007  hours   (4.353E+005 days)
    Half-Life from Model Lake :  1.14E+008  hours   (4.749E+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       0.00302         3.86         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 970 hr

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