ChemSpider 2D Image | [6-(4-Isopropyl-1-piperazinyl)-3-pyridinyl](1-pyrrolidinyl)methanone | C17H26N4O

[6-(4-Isopropyl-1-piperazinyl)-3-pyridinyl](1-pyrrolidinyl)methanone

  • Molecular FormulaC17H26N4O
  • Average mass302.414 Da
  • Monoisotopic mass302.210663 Da
  • ChemSpider ID788560

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

[6-(4-Isopropyl-1-piperazinyl)-3-pyridinyl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[6-(4-Isopropyl-1-piperazinyl)-3-pyridinyl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
[6-(4-Isopropyl-1-pipérazinyl)-3-pyridinyl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [6-[4-(1-methylethyl)-1-piperazinyl]-3-pyridinyl]-1-pyrrolidinyl- [ACD/Index Name]
[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]-pyrrolidin-1-ylmethanone
1-isopropyl-4-[5-(1-pyrrolidinylcarbonyl)-2-pyridinyl]piperazine
64614-80-8 [RN]
AC1LIBDF
AGN-PC-0JXTUJ
BDPXJTPVQWCGDD-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-333/09216048 [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: 485.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.6±28.7 °C
    Index of Refraction: 1.572
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): -1.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.66
    Polar Surface Area: 40 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 265.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  401.4
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.473E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -14.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2486
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7529  (months      )
   Biowin4 (Primary Survey Model) :   3.0221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1315
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8118
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 16.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  3.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.3017 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2746
      Log Koc:  3.439 

 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 = 0.627 (BCF = 4.233)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+013  hours   (4.804E+011 days)
    Half-Life from Model Lake : 1.258E+014  hours   (5.241E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.05e-009       1.46         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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