ChemSpider 2D Image | 3-(pyridin-3-yl)propiolic acid | C8H5NO2

3-(pyridin-3-yl)propiolic acid

  • Molecular FormulaC8H5NO2
  • Average mass147.131 Da
  • Monoisotopic mass147.032028 Da
  • ChemSpider ID300736

More details:

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

2-Propynoic acid, 3-(3-pyridinyl)- [ACD/Index Name]
3-(3-Pyridinyl)-2-propinsäure [German] [ACD/IUPAC Name]
3-(3-Pyridinyl)-2-propynoic acid [ACD/IUPAC Name]
3-(Pyridin-3-yl)prop-2-ynoic acid
3-(pyridin-3-yl)propiolic acid
59608-01-4 [RN]
Acide 3-(3-pyridinyl)-2-propynoïque [French] [ACD/IUPAC Name]
[59608-01-4] [RN]
3-(3-Pyridyl)propiolic Acid
3-pyridin-3-ylprop-2-ynoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC365172 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 341.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 160.3±22.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 38.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -2.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 69.9±5.0 dyne/cm
    Molar Volume: 110.2±5.0 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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000316  (Modified Grain method)
    Subcooled liquid VP: 0.00187 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):  9.152e+004
       log Kow used: 0.38 (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 :   9.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.684E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -9.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.4811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0245  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4550
   Biowin6 (MITI Non-Linear Model):   0.3620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2822
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.249 Pa (0.00187 mm Hg)
  Log Koa (Koawin est  ): 9.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  0.00147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000434 
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1636 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.629 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.29
      Log Koc:  1.684 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.254E+007  hours   (3.023E+006 days)
    Half-Life from Model Lake : 7.914E+008  hours   (3.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000228        24.4         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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