ChemSpider 2D Image | MFCD00023832 | C12H18N2O4

MFCD00023832

  • Molecular FormulaC12H18N2O4
  • Average mass254.282 Da
  • Monoisotopic mass254.126663 Da
  • ChemSpider ID301454

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

3-Hydroxy-6-(hydroxymethyl)-2-[(4-methyl-1-piperazinyl)methyl]-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-6-(hydroxymethyl)-2-[(4-methyl-1-piperazinyl)methyl]-4H-pyran-4-one [ACD/IUPAC Name]
3-Hydroxy-6-(hydroxyméthyl)-2-[(4-méthyl-1-pipérazinyl)méthyl]-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
MFCD00023832
3-hydroxy-6-(hydroxymethyl)-2-((4-methylpiperazin-1-yl)methyl)-4H-pyran-4-one
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-4H-pyran-4-one
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazinyl)methyl]pyran-4-one
3-Hydroxy-6-hydroxymethyl-2-(4-methyl-piperazin-1-ylmethyl)-pyran-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0072961 [DBID]
IFLab1_003589 [DBID]
MLS000536457 [DBID]
NSC369313 [DBID]
SMR000151380 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±6.0 kJ/mol
    Flash Point: 236.1±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.25
    ACD/LogD (pH 5.5): -3.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.65
    Polar Surface Area: 73 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 192.3±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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  9.672e+005
       log Kow used: -1.91 (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 Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.787E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -11.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1929
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4164  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4118
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2784
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 9.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.0986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.1511 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.948 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+010  hours   (7.204E+008 days)
    Half-Life from Model Lake : 1.886E+011  hours   (7.859E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.06e-005       0.922        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

    Click to predict properties on the Chemicalize site


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