ChemSpider 2D Image | 5-(3-Carboxypropyl)-2-pyridinecarboxylic acid | C10H11NO4

5-(3-Carboxypropyl)-2-pyridinecarboxylic acid

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID4956505

More details:

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

3-Pyridinebutanoic acid, 6-carboxy- [ACD/Index Name]
5-(3-Carboxypropyl)-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
5-(3-Carboxypropyl)-2-pyridinecarboxylic acid [ACD/IUPAC Name]
Acide 5-(3-carboxypropyl)-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
5-(3'-Carboxypropyl)-2-pyridinecarboxylic acid
5-(3-Carboxypropyl)picolinic acid
5-(3-CARBOXYPROPYL)PYRIDINE-2-CARBOXYLIC ACID
61361-30-6 [RN]
CPPCA

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 228.3±25.9 °C
Index of Refraction: 1.578
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 155.6±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  5413
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0823e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7976
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9003  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6822
   Biowin6 (MITI Non-Linear Model):   0.6683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5734
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8039 E-12 cm3/molecule-sec
      Half-Life =     2.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.9
      Log Koc:  2.643 

 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: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.131E+011  hours   (1.721E+010 days)
    Half-Life from Model Lake : 4.506E+012  hours   (1.878E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.64e-008       53.4         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 649 hr

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