ChemSpider 2D Image | Ethyl 5-hydroxynicotinate | C8H9NO3

Ethyl 5-hydroxynicotinate

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID795170

More details:






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

3-Pyridinecarboxylic acid, 5-hydroxy-, ethyl ester [ACD/Index Name]
59288-38-9 [RN]
5-Hydroxynicotinate d'éthyle [French] [ACD/IUPAC Name]
5-Hydroxy-nicotinic acid ethyl ester
Ethyl 5-hydroxynicotinate [ACD/IUPAC Name]
Ethyl-5-hydroxynicotinat [German] [ACD/IUPAC Name]
MFCD00510027 [MDL number]
[59288-38-9]
3-(Ethoxycarbonyl)-5-hydroxypyridine
3-Pyridinecarboxylic acid,5-hydroxy-,ethyl ester
More...

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

AJ-333/25022004 [DBID]
ZINC00492839 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 180.8±22.3 °C
Index of Refraction: 1.542
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.15
ACD/KOC (pH 5.5): 127.31
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.57
ACD/KOC (pH 7.4): 115.39
Polar Surface Area: 59 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 135.5±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000819  (Modified Grain method)
    Subcooled liquid VP: 0.00247 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):  4927
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  731.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-012  atm-m3/mole
   Group Method:   3.38E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.656E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8034
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6638
   Biowin6 (MITI Non-Linear Model):   0.7279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3899
 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):  0.329 Pa (0.00247 mm Hg)
  Log Koa (Koawin est  ): 10.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-006 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000329 
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2310 E-12 cm3/molecule-sec
      Half-Life =     3.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.300 (BCF = 1.997)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.24E+008  hours   (9.332E+006 days)
    Half-Life from Model Lake : 2.443E+009  hours   (1.018E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.3e-005        79.4         1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 632 hr




                    

Click to predict properties on the Chemicalize site






Advertisement