Found 1777 results

Search term: MF = 'C_{21}H_{22}ClN_{5}O_{2}'
ChemSpider 2D Image | N-(4-Chlorophenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide | C21H22ClN5O2

N-(4-Chlorophenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide

  • Molecular FormulaC21H22ClN5O2
  • Average mass411.885 Da
  • Monoisotopic mass411.146210 Da
  • ChemSpider ID11753402

More details:

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

4-Pyrimidinecarboxamide, N-(4-chlorophenyl)-3,4,5,6-tetrahydro-6-oxo-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-6-oxo-2-(4-phényl-1-pipérazinyl)-1,4,5,6-tétrahydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
6-Oxo-2-(4-phenyl-piperazin-1-yl)-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid (4-chloro-phenyl)-amide
956952-25-3 [RN]
N-(4-chlorophenyl)[6-oxo-2-(4-phenylpiperazinyl)(3,4,5-trihydropyrimidin-4-yl)]carboxamide
N-(4-chlorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-3,4,5,6-tetrahydropyrimidine-4-carboxamide
N-(4-chlorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
N4-(4-chlorophenyl)-6-oxo-2-(4-phenylpiperazino)-3,4,5,6-tetrahydro-4-pyrimidinecarboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.685
    Molar Refractivity: 112.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 77 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 296.0±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-016  (Modified Grain method)
    Subcooled liquid VP: 1.52E-013 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):  1235
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.652E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -16.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5020
   Biowin2 (Non-Linear Model)     :   0.0699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7953  (months      )
   Biowin4 (Primary Survey Model) :   3.0105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2802
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4102
 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):  2.03E-011 Pa (1.52E-013 mm Hg)
  Log Koa (Koawin est  ): 17.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+005 
       Octanol/air (Koa) model:  3.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 377.4210 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.405 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.494E+005
      Log Koc:  5.653 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.512E+015  hours   (1.047E+014 days)
    Half-Life from Model Lake : 2.741E+016  hours   (1.142E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.45e-005       0.68         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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