ChemSpider 2D Image | Isoguvacine | C6H9NO2

Isoguvacine

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID3633

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

1,2,3,6-Tetrahydro-4-pyridincarbonsäure [German] [ACD/IUPAC Name]
1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid [ACD/IUPAC Name]
1,2,3,6-tetrahydropyridine-4-carboxylic acid
4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro- [ACD/Index Name]
64603-90-3 [RN]
Acide 1,2,3,6-tétrahydro-4-pyridinecarboxylique [French] [ACD/IUPAC Name]
Isoguvacine
1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid
1,2,3,6-Tetrahydro-pyridine-4-carboxylicacid
1,2,3,6-tetrahydropyridinium-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YTF580771Y [DBID]
Biomol-NT_000254 [DBID]
BPBio1_000882 [DBID]
BSPBio_003318 [DBID]
C13694 [DBID]
DivK1c_000115 [DBID]
IDI1_000115 [DBID]
KBio1_000115 [DBID]
KBio2_002531 [DBID]
KBio2_005099 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 280.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±6.0 kJ/mol
    Flash Point: 123.6±25.9 °C
    Index of Refraction: 1.518
    Molar Refractivity: 32.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): -2.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 106.0±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) =  -1.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  430.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  296.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
        Subcooled liquid VP: 1.48E-006 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):  1e+006
           log Kow used: -1.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 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 :   7.06E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.309E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.42  (KowWin est)
      Log Kaw used:  -8.540  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.120
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9135
       Biowin2 (Non-Linear Model)     :   0.9506
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3072  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0931  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6137
       Biowin6 (MITI Non-Linear Model):   0.6090
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7666
     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):  0.000197 Pa (1.48E-006 mm Hg)
      Log Koa (Koawin est  ): 7.120
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0152 
           Octanol/air (Koa) model:  3.24E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.354 
           Mackay model           :  0.549 
           Octanol/air (Koa) model:  0.000259 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 114.4540 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.121 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.179
          Log Koc:  0.913 
    
     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: -1.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.351E+006  hours   (3.896E+005 days)
        Half-Life from Model Lake :  1.02E+008  hours   (4.25E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       0.00569         1.4          1000       
       Water     34.6            208          1000       
       Soil      65.3            416          1000       
       Sediment  0.0599          1.87e+003    0          
         Persistence Time: 382 hr
    
    
    
    
                        

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