ChemSpider 2D Image | Cyclohexyl{4-[6-(4-methyl-1-piperidinyl)-3-pyridazinyl]-1-piperazinyl}methanone | C21H33N5O

Cyclohexyl{4-[6-(4-methyl-1-piperidinyl)-3-pyridazinyl]-1-piperazinyl}methanone

  • Molecular FormulaC21H33N5O
  • Average mass371.520 Da
  • Monoisotopic mass371.268524 Da
  • ChemSpider ID18453443

More details:

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

Cyclohexyl{4-[6-(4-methyl-1-piperidinyl)-3-pyridazinyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
Cyclohexyl{4-[6-(4-methyl-1-piperidinyl)-3-pyridazinyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
Cyclohexyl{4-[6-(4-méthyl-1-pipéridinyl)-3-pyridazinyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, cyclohexyl[4-[6-(4-methyl-1-piperidinyl)-3-pyridazinyl]-1-piperazinyl]- [ACD/Index Name]
3-(4-cyclohexanecarbonylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)pyridazine
899953-48-1 [RN]
cyclohexyl(4-(6-(4-methylpiperidin-1-yl)pyridazin-3-yl)piperazin-1-yl)methanone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 630.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.2±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 11.65
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 41.68
ACD/KOC (pH 7.4): 398.37
Polar Surface Area: 53 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 325.2±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-009 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):  0.1952
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6159.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.311E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -13.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3703
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8143  (months      )
   Biowin4 (Primary Survey Model) :   2.9411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6332
 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):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 18.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  1.02E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8083 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.216E+004
      Log Koc:  4.346 

 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 = 3.241 (BCF = 1741)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+012  hours   (6.075E+010 days)
    Half-Life from Model Lake : 1.591E+013  hours   (6.627E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       1.01e-006       2.2          1000       
   Water     5.67            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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