2,6-Bis(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)hexanoic acid

Molecular FormulaC₂₄H₂₆N₂O₆
Average mass438.473 Da
Monoisotopic mass438.179077 Da
ChemSpider ID564660

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Names and Synonyms
Database ID(s)

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

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

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

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

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

2,6-bis(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)hexanoic acid

2,6-bis(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)hexanoic acid

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

361181-33-1 [RN]

AC1LDLF3

AGN-PC-00YSWO

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

AK-918/11684233 [DBID]

BAS 00680555 [DBID]

ChemDiv1_001551 [DBID]

MLS000035931 [DBID]

SMR000009416 [DBID]

UNM000000522101 [DBID]

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

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

Density:	1.4±0.1 g/cm³
Boiling Point:	746.2±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization:	118.4±6.0 kJ/mol
Flash Point:	405.1±32.9 °C
Index of Refraction:	1.634
Molar Refractivity:	109.4±0.3 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	0.91
ACD/LogD (pH 5.5):	-0.49
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.00
ACD/LogD (pH 7.4):	-2.12
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	112 Å²
Polarizability:	43.4±0.5 10^-24cm³
Surface Tension:	64.5±3.0 dyne/cm
Molar Volume:	305.9±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-018  (Modified Grain method)
    Subcooled liquid VP: 1E-014 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):  87.38
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.529E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -18.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6115
   Biowin2 (Non-Linear Model)     :   0.0708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1004
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7424
 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):  1.33E-012 Pa (1E-014 mm Hg)
  Log Koa (Koawin est  ): 20.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+006 
       Octanol/air (Koa) model:  3.35E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.4471 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   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    :  1.51E+005
      Log Koc:  5.179 

 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: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+017  hours   (8.416E+015 days)
    Half-Life from Model Lake : 2.203E+018  hours   (9.181E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.66e-005       0.458        1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site

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2,6-Bis(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)hexanoic acid

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2,6-Bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid

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2,6-Bis(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)hexanoic acid