Found 2132 results

Search term: MF = 'C_{22}H_{22}N_{6}O'
ChemSpider 2D Image | N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-(4-phenylpiperazino)acetamide | C22H22N6O

N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-(4-phenylpiperazino)acetamide

  • Molecular FormulaC22H22N6O
  • Average mass386.450 Da
  • Monoisotopic mass386.185516 Da
  • ChemSpider ID2094915

More details:

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

1-Piperazineacetamide, N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-4-phenyl- [ACD/Index Name]
N-(4-Cyan-1-phenyl-1H-pyrazol-5-yl)-2-(4-phenyl-1-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Cyano-1-phenyl-1H-pyrazol-5-yl)-2-(4-phenyl-1-piperazinyl)acetamide [ACD/IUPAC Name]
N-(4-Cyano-1-phényl-1H-pyrazol-5-yl)-2-(4-phényl-1-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-(4-phenylpiperazino)acetamide
724703-19-9 [RN]
AC1MDTJM
AC1Q5HH2
AGN-PC-0KLM6E
BMQHETMPEMRNER-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/43380219 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 648.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.8±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 114.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 24.31
    ACD/KOC (pH 5.5): 232.29
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 91.05
    ACD/KOC (pH 7.4): 870.23
    Polar Surface Area: 77 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 308.4±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.05E-011 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):  19.87
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.276E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -19.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9264
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1902
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9489
 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):  6.73E-009 Pa (5.05E-011 mm Hg)
  Log Koa (Koawin est  ): 21.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  446 
       Octanol/air (Koa) model:  1.34E+009 
   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 = 266.7664 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.868 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    :  1.992E+004
      Log Koc:  4.299 

 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 = 1.109 (BCF = 12.86)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+018  hours   (4.796E+016 days)
    Half-Life from Model Lake : 1.256E+019  hours   (5.232E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.04e-010       0.962        1000       
   Water     15              4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.14e+003 hr

    Click to predict properties on the Chemicalize site


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