ChemSpider 2D Image | 3,4-Dihydro-2-pyridinecarboxylic acid | C6H7NO2

3,4-Dihydro-2-pyridinecarboxylic acid

  • Molecular FormulaC6H7NO2
  • Average mass125.125 Da
  • Monoisotopic mass125.047676 Da
  • ChemSpider ID166930

More details:

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

2-Pyridinecarboxylic acid, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
3,4-Dihydro-2-pyridinecarboxylic acid [ACD/IUPAC Name]
Acide 3,4-dihydro-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
139549-65-8 [RN]
1641-36-7 [RN]
2-pyridine carboxylic acid, [3h]-
2-PYRIDINECARBOXYLIC ACID 3,4-DIHYDRO-
2-Pyridinecarboxylic acid, 3,4-dihydro- (9CI)
2-Pyridinecarboxylicacid,3,4-dihydro-(9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 274.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±6.0 kJ/mol
    Flash Point: 119.5±25.4 °C
    Index of Refraction: 1.564
    Molar Refractivity: 32.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): -2.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 99.6±7.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00947  (Modified Grain method)
    Subcooled liquid VP: 0.0209 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):  2800
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12157 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.569E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.8670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2873  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5729
   Biowin6 (MITI Non-Linear Model):   0.6406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6358
 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):  2.79 Pa (0.0209 mm Hg)
  Log Koa (Koawin est  ): 6.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  9.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-005 
       Mackay model           :  8.61E-005 
       Octanol/air (Koa) model:  7.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9219 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.476 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      565.7  hours   (23.57 days)
    Half-Life from Model Lake :       6265  hours   (261.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.883           5.4          1000       
   Water     30.3            208          1000       
   Soil      68.7            416          1000       
   Sediment  0.129           1.87e+003    0          
     Persistence Time: 272 hr

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