ChemSpider 2D Image | 6-Phenylpicolinic acid | C12H9NO2

6-Phenylpicolinic acid

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID2043582

More details:

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

2-Pyridinecarboxylic acid, 6-phenyl- [ACD/Index Name]
39774-28-2 [RN]
6-Phenyl-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
6-Phenyl-2-pyridinecarboxylic acid [ACD/IUPAC Name]
6-Phenylpicolinic acid
6-Phenylpyridine-2-carboxylic acid
6-Phenyl-pyridine-2-carboxylic acid
Acide 6-phényl-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
MFCD04114206 [MDL number]
[39774-28-2] [RN]
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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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 409.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 201.1±25.4 °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: 1.99
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 12.16
ACD/LogD (pH 7.4): -0.52
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) =  2.45

 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):  357.1
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1675.3 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.9407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5542  (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):  1.1975
 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  ): 11.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000591 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0827 E-12 cm3/molecule-sec
      Half-Life =     2.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.438 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    :  547.4
      Log Koc:  2.738 

 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: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.581E+007  hours   (3.159E+006 days)
    Half-Life from Model Lake :  8.27E+008  hours   (3.446E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       9.35e-005       62.9         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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