ChemSpider 2D Image | 1-cyclohexyl-4-isonicotinoylpiperazine | C16H23N3O

1-cyclohexyl-4-isonicotinoylpiperazine

  • Molecular FormulaC16H23N3O
  • Average mass273.373 Da
  • Monoisotopic mass273.184113 Da
  • ChemSpider ID723841

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

(4-Cyclohexyl-1-piperazinyl)(4-pyridinyl)methanon [German] [ACD/IUPAC Name]
(4-Cyclohexyl-1-piperazinyl)(4-pyridinyl)methanone [ACD/IUPAC Name]
(4-Cyclohexyl-1-pipérazinyl)(4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
(4-Cyclohexyl-piperazin-1-yl)-pyridin-4-yl-methanone
1-cyclohexyl-4-isonicotinoylpiperazine
Methanone, (4-cyclohexyl-1-piperazinyl)-4-pyridinyl- [ACD/Index Name]
(4-cyclohexylpiperazin-1-yl)(pyridin-4-yl)methanone
(4-cyclohexylpiperazin-1-yl)-pyridin-4-ylmethanone
1-CYCLOHEXYL-4-(PYRIDINE-4-CARBONYL)PIPERAZINE
423743-54-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02500523 [DBID]
BIM-0040109.P001 [DBID]
CBMicro_040256 [DBID]
MixCom6_002240 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 432.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.5±25.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.54
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.28
    ACD/KOC (pH 7.4): 53.54
    Polar Surface Area: 36 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 238.9±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-007  (Modified Grain method)
    Subcooled liquid VP: 7.65E-006 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):  1127
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2703e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -12.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4677
   Biowin2 (Non-Linear Model)     :   0.1148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0719  (months      )
   Biowin4 (Primary Survey Model) :   3.3520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1300
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5880
 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):  0.00102 Pa (7.65E-006 mm Hg)
  Log Koa (Koawin est  ): 13.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00294 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.096 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.4866 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2180
      Log Koc:  3.339 

 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 = 0.374 (BCF = 2.364)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+011  hours   (5.473E+009 days)
    Half-Life from Model Lake : 1.433E+012  hours   (5.97E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       7.94e-008       1.75         1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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