ChemSpider 2D Image | 6-Phenyl-2-(1-piperidinyl)-4(1H)-pyrimidinone | C15H17N3O

6-Phenyl-2-(1-piperidinyl)-4(1H)-pyrimidinone

  • Molecular FormulaC15H17N3O
  • Average mass255.315 Da
  • Monoisotopic mass255.137161 Da
  • ChemSpider ID579865

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

4(3H)-Pyrimidinone, 6-phenyl-2-(1-piperidinyl)- [ACD/Index Name]
6-Phenyl-2-(1-piperidinyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Phenyl-2-(1-piperidinyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Phényl-2-(1-pipéridinyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
60875-22-1 [RN]
6-phenyl-2-(piperidin-1-yl)pyrimidin-4(3H)-one
6-phenyl-2-(piperidin-1-yl)pyrimidin-4-ol
6-phenyl-2-piperidin-1-yl-1H-pyrimidin-4-one
6-Phenyl-2-piperidin-1-yl-3H-pyrimidin-4-one
6-phenyl-2-piperidin-1-ylpyrimidin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000084280 [DBID]
SMR000047669 [DBID]
ZINC00347790 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 74.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.13
    ACD/KOC (pH 5.5): 192.83
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.61
    ACD/KOC (pH 7.4): 201.21
    Polar Surface Area: 45 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 206.1±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-010  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  6546
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16307 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.376E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -12.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7541
   Biowin2 (Non-Linear Model)     :   0.7653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0985
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0965
 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):  5.56E-006 Pa (4.17E-008 mm Hg)
  Log Koa (Koawin est  ): 12.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.54 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.6894 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.152E+004
      Log Koc:  4.962 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.879E+010  hours   (2.866E+009 days)
    Half-Life from Model Lake : 7.504E+011  hours   (3.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.57e-006       1.32         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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