ChemSpider 2D Image | (2S)-Octahydroindole-2-carboxylic acid | C9H15NO2

(2S)-Octahydroindole-2-carboxylic acid

  • Molecular FormulaC9H15NO2
  • Average mass169.221 Da
  • Monoisotopic mass169.110275 Da
  • ChemSpider ID8373668
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

(2S)-Octahydro-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S)-Octahydro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
(2S)-Octahydroindole-2-carboxylic acid
(S) Octahydro-1H-indole-2-carboxylic acid
186194-75-2 [RN]
1H-Indole-2-carboxylic acid, octahydro-, (2S)- [ACD/Index Name]
Acide (2S)-octahydro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
(2S)-Octahydro-1H-indole-2-carboxylicacid
(2S)-Octahydro-indole-2-carboxylic acid
(2S,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 318.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±6.0 kJ/mol
    Flash Point: 146.5±23.2 °C
    Index of Refraction: 1.508
    Molar Refractivity: 44.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): -1.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 149.0±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) =  -0.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  301.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.26E-010  (Modified Grain method)
        Subcooled liquid VP: 2.74E-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):  2461
           log Kow used: -0.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5089 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.63E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.045E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.78  (KowWin est)
      Log Kaw used:  -6.969  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.189
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8935
       Biowin2 (Non-Linear Model)     :   0.9136
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2142  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0324  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5591
       Biowin6 (MITI Non-Linear Model):   0.3284
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7184
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  3.65E-005 Pa (2.74E-007 mm Hg)
      Log Koa (Koawin est  ): 6.189
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0821 
           Octanol/air (Koa) model:  3.79E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.748 
           Mackay model           :  0.868 
           Octanol/air (Koa) model:  3.03E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 100.5083 E-12 cm3/molecule-sec
          Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.277 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  49.25
          Log Koc:  1.692 
    
     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: -0.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.896E+005  hours   (1.207E+004 days)
        Half-Life from Model Lake : 3.159E+006  hours   (1.316E+005 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       0.187           2.55         1000       
       Water     43.5            360          1000       
       Soil      56.2            720          1000       
       Sediment  0.0797          3.24e+003    0          
         Persistence Time: 427 hr
    
    
    
    
                        

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