ChemSpider 2D Image | [4-(7-Chloro-4-quinolinyl)-1-piperazinyl](cyclopropyl)methanone | C17H18ClN3O

[4-(7-Chloro-4-quinolinyl)-1-piperazinyl](cyclopropyl)methanone

  • Molecular FormulaC17H18ClN3O
  • Average mass315.797 Da
  • Monoisotopic mass315.113831 Da
  • ChemSpider ID1239662

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

[4-(7-Chlor-4-chinolinyl)-1-piperazinyl](cyclopropyl)methanon [German] [ACD/IUPAC Name]
[4-(7-Chloro-4-quinoléinyl)-1-pipérazinyl](cyclopropyl)méthanone [French] [ACD/IUPAC Name]
[4-(7-Chloro-4-quinolinyl)-1-piperazinyl](cyclopropyl)methanone [ACD/IUPAC Name]
Methanone, [4-(7-chloro-4-quinolinyl)-1-piperazinyl]cyclopropyl- [ACD/Index Name]
[4-(7-chloroquinolin-4-yl)piperazin-1-yl](cyclopropyl)methanone
[4-(7-CHLOROQUINOLIN-4-YL)PIPERAZIN-1-YL]-CYCLOPROPYLMETHANONE
32745-92-9 [RN]
337328-49-1 [RN]
4-(7-chloro(4-quinolyl))piperazinyl cyclopropyl ketone
7-chloro-4-(4-cyclopropanecarbonylpiperazin-1-yl)quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3568/0151387 [DBID]
ZINC01425250 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 539.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.2±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.07
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 2.64
    ACD/KOC (pH 7.4): 31.19
    Polar Surface Area: 36 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 232.6±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-009  (Modified Grain method)
    Subcooled liquid VP: 4.12E-007 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):  38.57
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6765.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.134E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4197
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9857  (months      )
   Biowin4 (Primary Survey Model) :   3.1442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0075
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3667
 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):  5.49E-005 Pa (4.12E-007 mm Hg)
  Log Koa (Koawin est  ): 15.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0546 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3491 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.037E+005
      Log Koc:  5.016 

 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 = 1.473 (BCF = 29.72)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.854E+011  hours   (1.606E+010 days)
    Half-Life from Model Lake : 4.204E+012  hours   (1.752E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       5.32e-008       2.46         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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