ChemSpider 2D Image | 1-Ethyl-3-hydroxy-2-(1-hydroxyethyl)-4(1H)-pyridinone | C9H13NO3

1-Ethyl-3-hydroxy-2-(1-hydroxyethyl)-4(1H)-pyridinone

  • Molecular FormulaC9H13NO3
  • Average mass183.204 Da
  • Monoisotopic mass183.089539 Da
  • ChemSpider ID112380

More details:

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

1-Ethyl-3-hydroxy-2-(1-hydroxyethyl)-4(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Ethyl-3-hydroxy-2-(1-hydroxyethyl)-4(1H)-pyridinone [ACD/IUPAC Name]
1-Éthyl-3-hydroxy-2-(1-hydroxyéthyl)-4(1H)-pyridinone [French] [ACD/IUPAC Name]
1-Ethyl-3-hydroxy-2-(1-hydroxyethyl)pyridin-4(1H)-one
4(1H)-Pyridinone, 1-ethyl-3-hydroxy-2-(1-hydroxyethyl)- [ACD/Index Name]
139261-92-0 [RN]
1-ethyl-2-(1-hydroxyethyl)-3-hydroxypyridin-4-one
1-Ethyl-3-hydroxy-2-(1-hydroxy-ethyl)-1H-pyridin-4-one
2-(1-Hydroxyethyl)CP94
EHEHO

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

Density: 1.3±0.1 g/cm3
Boiling Point: 332.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.7±6.0 kJ/mol
Flash Point: 155.2±27.9 °C
Index of Refraction: 1.575
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.69
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.02
Polar Surface Area: 61 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 144.3±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3E-006 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):  1.412e+005
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.197E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -10.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7794
   Biowin2 (Non-Linear Model)     :   0.4917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5342
   Biowin6 (MITI Non-Linear Model):   0.4169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8112
 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):  0.0004 Pa (3E-006 mm Hg)
  Log Koa (Koawin est  ): 10.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0075 
       Octanol/air (Koa) model:  0.00653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9588 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.989 Hrs
   Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.723E+009  hours   (1.135E+008 days)
    Half-Life from Model Lake : 2.971E+010  hours   (1.238E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.9e-006        1.07         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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