ChemSpider 2D Image | 1-[4-Methyl-2-(1-piperidinyl)-5-pyrimidinyl]ethanone | C12H17N3O

1-[4-Methyl-2-(1-piperidinyl)-5-pyrimidinyl]ethanone

  • Molecular FormulaC12H17N3O
  • Average mass219.283 Da
  • Monoisotopic mass219.137161 Da
  • ChemSpider ID580552

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

1-(4-Methyl-2-(piperidin-1-yl)pyrimidin-5-yl)ethanone
1-(4-METHYL-2-PIPERIDIN-1-YL-PYRIMIDIN-5-YL)-ETHANONE
1-[4-Methyl-2-(1-piperidinyl)-5-pyrimidinyl]ethanon [German] [ACD/IUPAC Name]
1-[4-Methyl-2-(1-piperidinyl)-5-pyrimidinyl]ethanone [ACD/IUPAC Name]
1-[4-Méthyl-2-(1-pipéridinyl)-5-pyrimidinyl]éthanone [French] [ACD/IUPAC Name]
1-[4-Methyl-2-(piperidin-1-yl)pyrimidin-5-yl]ethan-1-one
1-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]ethanone
66373-33-9 [RN]
Ethanone, 1-[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]- [ACD/Index Name]
MFCD06610519 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000042595 [DBID]
SMR000048504 [DBID]
ZINC02350090 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 388.3±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.6±25.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 38.81
    ACD/KOC (pH 5.5): 473.84
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.85
    ACD/KOC (pH 7.4): 486.55
    Polar Surface Area: 46 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 196.0±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  224.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.340E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -4.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4994
   Biowin2 (Non-Linear Model)     :   0.0994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2414
   Biowin6 (MITI Non-Linear Model):   0.1014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7775
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 7.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  6.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.000512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0399 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.5
      Log Koc:  1.470 

 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 = 0.434 (BCF = 2.714)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2544  hours   (106 days)
    Half-Life from Model Lake : 2.788E+004  hours   (1162 days)

 Removal In Wastewater Treatment:
    Total removal:               3.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.385           9.86         1000       
   Water     21.7            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.199           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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