ChemSpider 2D Image | 4-[2-Hydroxy-2-phenyl-3-(4-pyridinyl)propyl]-1(2H)-pyridinolate | C19H19N2O2

4-[2-Hydroxy-2-phenyl-3-(4-pyridinyl)propyl]-1(2H)-pyridinolate

  • Molecular FormulaC19H19N2O2
  • Average mass307.367 Da
  • Monoisotopic mass307.145203 Da
  • ChemSpider ID166625

  • Charge - Charge

More details:

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

4-[2-Hydroxy-2-phenyl-3-(4-pyridinyl)propyl]-1(2H)-pyridinolat [German] [ACD/IUPAC Name]
4-[2-Hydroxy-2-phenyl-3-(4-pyridinyl)propyl]-1(2H)-pyridinolate [ACD/IUPAC Name]
4-[2-Hydroxy-2-phényl-3-(4-pyridinyl)propyl]-1(2H)-pyridinolate [French] [ACD/IUPAC Name]
4-Pyridineethanol, 1,2-dihydro-1-hydroxy-α-phenyl-α-(4-pyridinylmethyl)-, ion(1-) [ACD/Index Name]
2-Phenyl-1-(4-pyridyl)-3-(4-pyridyl-1-oxide)-2-propanol
69961-96-2 [RN]

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

Density:
Boiling Point: 525.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.3±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 4.46
ACD/KOC (pH 5.5): 66.57
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 18.86
ACD/KOC (pH 7.4): 281.41
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-013  (Modified Grain method)
    Subcooled liquid VP: 5.09E-011 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):  1424
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25859 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -14.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4450
   Biowin2 (Non-Linear Model)     :   0.0866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0386  (months      )
   Biowin4 (Primary Survey Model) :   3.1670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0652
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0659
 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):  6.79E-009 Pa (5.09E-011 mm Hg)
  Log Koa (Koawin est  ): 17.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  442 
       Octanol/air (Koa) model:  6.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1398 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.128E+004
      Log Koc:  4.787 

 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 = 1.271 (BCF = 18.68)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.116E+013  hours   (1.298E+012 days)
    Half-Life from Model Lake : 3.399E+014  hours   (1.416E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       4.57e-006       0.493        1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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