ChemSpider 2D Image | 4-Oxo-4-(3-pyridyl)butyric acid | C9H9NO3

4-Oxo-4-(3-pyridyl)butyric acid

  • Molecular FormulaC9H9NO3
  • Average mass179.173 Da
  • Monoisotopic mass179.058243 Da
  • ChemSpider ID424

More details:






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

3-Pyridinebutanoic acid, γ-oxo- [ACD/Index Name]
4192-31-8 [RN]
4-Oxo-4-(3-pyridinyl)butanoic acid [ACD/IUPAC Name]
4-Oxo-4-(3-pyridinyl)butansäure [German] [ACD/IUPAC Name]
4-oxo-4-(3-pyridyl)butanoic acid
4-Oxo-4-(3-pyridyl)butyric acid
4-oxo-4-(pyridin-3-yl)butanoic acid
4-oxo-4-pyridin-3-yl-butanoic acid
Acide 4-oxo-4-(3-pyridinyl)butanoïque [French] [ACD/IUPAC Name]
γ-oxo-3-pyridinebutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4140/0176454 [DBID]
ASN 03370381 [DBID]
CPD-3192 [DBID]
ZERO/004996 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 032915
      IRRITANT, FLAMMABLE Matrix Scientific 087019
    • Chemical Class:

      A monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific <element>N</element>-nitrosami nes generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. ChEBI CHEBI:66951

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

Density: 1.3±0.1 g/cm3
Boiling Point: 405.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 199.2±23.2 °C
Index of Refraction: 1.550
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 141.8±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000366 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):  8.771e+004
       log Kow used: 0.23 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   1.69E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5872
   Biowin2 (Non-Linear Model)     :   0.2722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9338  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5762
   Biowin6 (MITI Non-Linear Model):   0.5500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9423
 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):  0.0488 Pa (0.000366 mm Hg)
  Log Koa (Koawin est  ): 11.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-005 
       Octanol/air (Koa) model:  0.0804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4509 E-12 cm3/molecule-sec
      Half-Life =     2.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.637E+010  hours   (1.932E+009 days)
    Half-Life from Model Lake : 5.059E+011  hours   (2.108E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.95e-007       57.7         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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