ChemSpider 2D Image | 4808 | C14H23NO2

4808

  • Molecular FormulaC14H23NO2
  • Average mass237.338 Da
  • Monoisotopic mass237.172882 Da
  • ChemSpider ID45575

More details:






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

1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridinone [ACD/IUPAC Name]
1-Hydroxy-4-méthyl-6-(2,4,4-triméthylpentyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone
1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one
2(1H)-Pyridinone, 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)- [ACD/Index Name]
4808
50650-76-5 [RN]
Piroctone
piroctonum [INN_la]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 344.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.1±6.0 kJ/mol
Flash Point: 161.9±23.2 °C
Index of Refraction: 1.513
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 63.55
ACD/KOC (pH 5.5): 645.99
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 4.60
ACD/KOC (pH 7.4): 46.75
Polar Surface Area: 41 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 230.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-007  (Modified Grain method)
    MP  (exp database):  108 deg C
    Subcooled liquid VP: 7.44E-007 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):  18.75
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.899E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -7.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4506
   Biowin2 (Non-Linear Model)     :   0.1106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1362
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1569
 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):  9.92E-005 Pa (7.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.0759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9020 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 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): 0.615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5964
      Log Koc:  3.776 

 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 = 2.159 (BCF = 144.1)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.222E+006  hours   (9.257E+004 days)
    Half-Life from Model Lake : 2.424E+007  hours   (1.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00415         0.649        1000       
   Water     12.2            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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