ChemSpider 2D Image | hexahydronicotinic acid | C6H11NO2

hexahydronicotinic acid

  • Molecular FormulaC6H11NO2
  • Average mass129.157 Da
  • Monoisotopic mass129.078979 Da
  • ChemSpider ID4342

More details:



Featured data source



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

3-Piperidincarbonsäure [German] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid [ACD/IUPAC Name]
3-Piperidinecarboxylic acid (Nipecotic acid)
Acide 3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
hexahydronicotinic acid
Piperidine-3-carboxylic acid
(−)-nipecotic acid
(?)-Nipecotic acid
(±)-3-Piperidine carboxylic acid
More...

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

211672_ALDRICH [DBID]
DivK1c_000148 [DBID]
EU-0100041 [DBID]
KBio1_000148 [DBID]
KBio2_000833 [DBID]
KBio2_003401 [DBID]
KBio2_005969 [DBID]
KBio3_002544 [DBID]
KBioGR_000657 [DBID]
KBioSS_000833 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 265.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 114.5±25.4 °C
Index of Refraction: 1.479
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 114.7±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) =  -2.83
    Log Kow (Exper. database match) =  -2.89
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-009  (Modified Grain method)
    MP  (exp database):  261 dec deg C
    Subcooled liquid VP: 1.84E-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):  2.317e+005
       log Kow used: -2.89 (expkow database)
       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 :   1.28E-010  atm-m3/mole
   Group Method:   6.43E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.535E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.89  (exp database)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9126
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3028  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6337
   Biowin6 (MITI Non-Linear Model):   0.6139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7595
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 5.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  6.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  4.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.9154 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (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: -2.89 (expkow database)

 Volatilization from Water:
    Henry LC:  6.43E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.035E+008  hours   (4.312E+006 days)
    Half-Life from Model Lake : 1.129E+009  hours   (4.704E+007 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       0.000314        2.86         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form