ChemSpider 2D Image | [5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl salicylate | C15H15NO5

[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl salicylate

  • Molecular FormulaC15H15NO5
  • Average mass289.283 Da
  • Monoisotopic mass289.095032 Da
  • ChemSpider ID162610

More details:






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

[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl salicylate [ACD/IUPAC Name]
[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylsalicylat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, (5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl)methyl ester
Benzoic acid, 2-hydroxy-, [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl ester [ACD/Index Name]
Salicylate de [5-hydroxy-4-(hydroxyméthyl)-6-méthyl-3-pyridinyl]méthyle [French] [ACD/IUPAC Name]
73694-53-8 [RN]
Salicyloylpyridoxol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 292.0±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.41
ACD/KOC (pH 5.5): 237.84
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 12.34
ACD/KOC (pH 7.4): 190.50
Polar Surface Area: 100 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 208.2±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.69E-009 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):  617.4
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  480.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Benzyl Alcohols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-018  atm-m3/mole
   Group Method:   4.77E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -16.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0745
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4225
   Biowin6 (MITI Non-Linear Model):   0.2315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0796
 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):  3.59E-007 Pa (2.69E-009 mm Hg)
  Log Koa (Koawin est  ): 18.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36 
       Octanol/air (Koa) model:  5.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5623 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1362
      Log Koc:  3.134 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.400 (BCF = 2.511)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.466E+014  hours   (1.861E+013 days)
    Half-Life from Model Lake : 4.872E+015  hours   (2.03E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       8.38e-009       6.49         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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