ChemSpider 2D Image | 2-[4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-4(1H)-pyrimidinone | C11H14N4O3

2-[4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-4(1H)-pyrimidinone

  • Molecular FormulaC11H14N4O3
  • Average mass250.254 Da
  • Monoisotopic mass250.106583 Da
  • ChemSpider ID336499

More details:

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

2-[4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(2-Hydroxyéthyl)-3-méthyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[2,5-dihydro-4-(2-hydroxyethyl)-3-methyl-5-oxo-1H-pyrazol-1-yl]-6-methyl- [ACD/Index Name]
2-(5-Hydroxy-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-1-yl)-6-methyl-4-pyrimidinol
2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-1,4-dihydropyrimidin-4-one
2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-3,4-dihydropyrimidin-4-one
2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-6-methyl-4(3H)-pyrimidinone
2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2H-pyrazol-1-yl]-6-methyl-1H-pyrimidin-4-one
210417-20-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS143589 [DBID]
AIDS-143589 [DBID]
NCI60_022306 [DBID]
NSC664720 [DBID]
ZINC01399568 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 414.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±6.0 kJ/mol
    Flash Point: 204.7±26.5 °C
    Index of Refraction: 1.681
    Molar Refractivity: 63.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.98
    ACD/LogD (pH 7.4): -0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.54
    Polar Surface Area: 94 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 167.8±7.0 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) =  -3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 2.27E-012 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):  1e+006
       log Kow used: -3.45 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.45  (KowWin est)
  Log Kaw used:  -17.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.6394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1384
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7882
 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):  3.03E-010 Pa (2.27E-012 mm Hg)
  Log Koa (Koawin est  ): 13.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+003 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.9307 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.1
      Log Koc:  2.329 

 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: -3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.726E+015  hours   (1.969E+014 days)
    Half-Life from Model Lake : 5.155E+016  hours   (2.148E+015 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       2.91e-006       0.959        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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