ChemSpider 2D Image | N-(3-Pyridinylcarbonyl)-beta-alanine | C9H10N2O3

N-(3-Pyridinylcarbonyl)-β-alanine

  • Molecular FormulaC9H10N2O3
  • Average mass194.187 Da
  • Monoisotopic mass194.069138 Da
  • ChemSpider ID659252

More details:

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

17274-88-3 [RN]
3-(PYRIDIN-3-YLFORMAMIDO)PROPANOIC ACID
3-[(PYRIDIN-3-YL)FORMAMIDO]PROPANOIC ACID
3-[(pyridin-3-ylcarbonyl)amino]propanoic acid
3-[(Pyridine-3-carbonyl)-amino]-propionic acid
N-(3-Pyridinylcarbonyl)-β-alanin [German] [ACD/IUPAC Name]
N-(3-Pyridinylcarbonyl)-β-alanine [ACD/IUPAC Name]
N-(3-Pyridinylcarbonyl)-β-alanine [French] [ACD/IUPAC Name]
N-(pyridin-3-ylcarbonyl)-β-alanine
β-Alanine, N-(3-pyridinylcarbonyl)- [ACD/Index Name]
More...

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

MFCD00463119 [DBID]
BAS 03051092 [DBID]
ChemDiv3_004775 [DBID]
EU-0048335 [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: 511.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 263.0±24.6 °C
    Index of Refraction: 1.561
    Molar Refractivity: 48.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.04
    ACD/LogD (pH 7.4): -3.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 150.6±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  3670
       log Kow used: -0.24 (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 :   6.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -14.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7834
   Biowin2 (Non-Linear Model)     :   0.8752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8663  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5404
   Biowin6 (MITI Non-Linear Model):   0.4551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7663
 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):  0.000819 Pa (6.14E-006 mm Hg)
  Log Koa (Koawin est  ): 14.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9291 E-12 cm3/molecule-sec
      Half-Life =     0.897 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.87
      Log Koc:  1.110 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+013  hours   (5.413E+011 days)
    Half-Life from Model Lake : 1.417E+014  hours   (5.905E+012 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       1.72e-009       21.5         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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