ChemSpider 2D Image | Isoguvacine | C6H9NO2

Isoguvacine

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

More details:






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]
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-tetrahydropyridinium-4-carboxylate
2,3,4,5-Tetrahydropyridine-2-carboxylate
3038-89-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C13694 [DBID]
DivK1c_000115 [DBID]
KBio1_000115 [DBID]
KBio2_002531 [DBID]
KBio2_005099 [DBID]
KBio2_007667 [DBID]
KBio3_002820 [DBID]
KBioSS_002540 [DBID]
Lopac-G-002 [DBID]
NCGC00015456-01 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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