ChemSpider 2D Image | 2-pyrid-3-ylbenzoic acid | C12H9NO2

2-pyrid-3-ylbenzoic acid

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID2041248

More details:






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

134363-45-4 [RN]
2-(3-Pyridinyl)benzoesäure [German] [ACD/IUPAC Name]
2-(3-Pyridinyl)benzoic acid [ACD/IUPAC Name]
2-(3'-Pyridyl)benzoic acid
2-(Pyridin-3-yl)benzoic acid
2-pyrid-3-ylbenzoic acid
Acide 2-(3-pyridinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(3-pyridinyl)- [ACD/Index Name]
MFCD03426511 [MDL number]
?2-(3'-Pyridyl)benzoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 176.0±20.9 °C
Index of Refraction: 1.613
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.16
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 160.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-006  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  700.4
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7592 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 :   1.09E-011  atm-m3/mole
   Group Method:   4.06E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.805E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.7240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.4307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9793
 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):  0.00508 Pa (3.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000591 
       Octanol/air (Koa) model:  0.071 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4170 E-12 cm3/molecule-sec
      Half-Life =     4.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  558.8
      Log Koc:  2.747 

 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: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.035E+008  hours   (8.481E+006 days)
    Half-Life from Model Lake :  2.22E+009  hours   (9.252E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       3.85e-005       106          1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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