4-(3,5-Dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoic acid

Molecular FormulaC₁₆H₁₃NO₄
Average mass283.279 Da
Monoisotopic mass283.084473 Da
ChemSpider ID477487

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Names and Synonyms
Database ID(s)

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

4-(3,5-Dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoesäure [German] [ACD/IUPAC Name]

4-(3,5-Dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoic acid [ACD/IUPAC Name]

Acide 4-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]déc-8-én-4-yl)benzoïque [French] [ACD/IUPAC Name]

Benzoic acid, 4-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)- [ACD/Index Name]

BENZOIC ACID, 4-(1,3-DIOXO-1,3,3a,4,7,7a-HEXAHYDRO-4,7-METHANO-2H-ISOINDOL-2-YL)

4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)benzoic acid

4-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)benzoic acid

4-(3,5-Dioxo-4-azatricyclo[5.2.1.0(2,6)]dec-8-en-4-yl)benzoic acid

4-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-benzoic acid

4-(3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-8-en-4-yl)benzoic acid

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

BAS 00436455 [DBID]

CBDivE_005494 [DBID]

EU-0005613 [DBID]

IFLab1_003203 [DBID]

MFCD00415604 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography
- Retention Index (Kovats):
  
  2521 (estimated with error: 89) NIST Spectra mainlib_266604

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.5±0.1 g/cm³
Boiling Point:	600.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	94.0±3.0 kJ/mol
Flash Point:	316.9±31.5 °C
Index of Refraction:	1.672
Molar Refractivity:	72.4±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	0.93
ACD/LogD (pH 5.5):	0.81
ACD/BCF (pH 5.5):	1.25
ACD/KOC (pH 5.5):	18.78
ACD/LogD (pH 7.4):	-0.81
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	75 Å²
Polarizability:	28.7±0.5 10^-24cm³
Surface Tension:	66.4±3.0 dyne/cm
Molar Volume:	193.5±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-011  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  1845
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -10.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7895
   Biowin2 (Non-Linear Model)     :   0.8035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3611
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6107
 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):  9.15E-007 Pa (6.86E-009 mm Hg)
  Log Koa (Koawin est  ): 11.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28 
       Octanol/air (Koa) model:  0.039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.757 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4376 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.62
      Log Koc:  1.830 

 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: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.327E+008  hours   (2.219E+007 days)
    Half-Life from Model Lake : 5.811E+009  hours   (2.421E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00424         0.979        1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site

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4-(3,5-Dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoic acid

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4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid

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4-(3,5-Dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoic acid