ChemSpider 2D Image | (2S)-2-[(1R,2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]propanoic acid | C12H15NO4

(2S)-2-[(1R,2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl]propanoic acid

  • Molecular FormulaC12H15NO4
  • Average mass237.252 Da
  • Monoisotopic mass237.100113 Da
  • ChemSpider ID1482883

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-[(1R,2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl]propanoic acid [ACD/IUPAC Name]
(2S)-2-[(1R,2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-4-yl]propansäure [German] [ACD/IUPAC Name]
(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid
4,7-Methano-2H-isoindole-2-acetic acid, octahydro-α-methyl-1,3-dioxo-, (αS,3aR,4R,7S,7aS)- [ACD/Index Name]
Acide (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]déc-4-yl]propanoïque [French] [ACD/IUPAC Name]
(2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 486.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.4±6.0 kJ/mol
Flash Point: 247.9±24.0 °C
Index of Refraction: 1.583
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 170.2±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-009  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  6964
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -9.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7073
   Biowin2 (Non-Linear Model)     :   0.5702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0395  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2462
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5752
 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):  5.13E-005 Pa (3.85E-007 mm Hg)
  Log Koa (Koawin est  ): 10.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.00343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.679 
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1350 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.54
      Log Koc:  1.390 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+008  hours   (4.28E+006 days)
    Half-Life from Model Lake : 1.121E+009  hours   (4.669E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000791        6.56         1000       
   Water     36.6            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

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