Found 436 results

Search term: MF = 'C_{21}H_{21}Cl_{2}N_{5}O_{2}'
ChemSpider 2D Image | N-(2,3-Dichlorophenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide | C21H21Cl2N5O2

N-(2,3-Dichlorophenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide

  • Molecular FormulaC21H21Cl2N5O2
  • Average mass446.330 Da
  • Monoisotopic mass445.107239 Da
  • ChemSpider ID11753401

More details:

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

4-Pyrimidinecarboxamide, N-(2,3-dichlorophenyl)-3,4,5,6-tetrahydro-6-oxo-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
N-(2,3-Dichlorophenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(2,3-Dichlorophényl)-6-oxo-2-(4-phényl-1-pipérazinyl)-1,4,5,6-tétrahydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
N-(2,3-Dichlorphenyl)-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 (2,3-dichloro-phenyl)-amide
956952-24-2 [RN]
N-(2,3-dichlorophenyl)[6-oxo-2-(4-phenylpiperazinyl)(3,4,5-trihydropyrimidin-4-yl)]carboxamide
N-(2,3-dichlorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-3,4,5,6-tetrahydropyrimidine-4-carboxamide
N-(2,3-dichlorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 117.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    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: 46.4±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 305.3±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-017  (Modified Grain method)
    Subcooled liquid VP: 4.77E-014 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):  640.7
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3237.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -16.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3032
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3848
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7171
 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):  6.36E-012 Pa (4.77E-014 mm Hg)
  Log Koa (Koawin est  ): 17.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+005 
       Octanol/air (Koa) model:  4.94E+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 = 376.3459 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.463 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    :  7.584E+005
      Log Koc:  5.880 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.534E+015  hours   (1.473E+014 days)
    Half-Life from Model Lake : 3.855E+016  hours   (1.606E+015 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       0.000142        0.682        1000       
   Water     51.8            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement