ChemSpider 2D Image | 2-[4-(Chloroacetyl)-1-piperazinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile | C16H19ClN4O

2-[4-(Chloroacetyl)-1-piperazinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

  • Molecular FormulaC16H19ClN4O
  • Average mass318.801 Da
  • Monoisotopic mass318.124725 Da
  • ChemSpider ID17460393

More details:

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

2-[4-(2-Chloroacétyl)-1-pipérazinyl]-5,6,7,8-tétrahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-[4-(Chloracetyl)-1-piperazinyl]-5,6,7,8-tetrahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-[4-(Chloroacetyl)-1-piperazinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-[4-(2-chloroacetyl)-1-piperazinyl]-5,6,7,8-tetrahydro- [ACD/Index Name]
2-(4-(2-chloroacetyl)piperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-[4-(2-chloroacetyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-[4-(2-Chloro-acetyl)-piperazin-1-yl]-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
2-[4-(chloroacetyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
929967-59-9 [RN]
MFCD09749792 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 559.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.9±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 84.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.12
    ACD/KOC (pH 5.5): 387.82
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.37
    ACD/KOC (pH 7.4): 391.13
    Polar Surface Area: 60 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 239.4±5.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  21.98
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.733E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7510
   Biowin2 (Non-Linear Model)     :   0.7786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5662  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0907
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2133
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 16.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  2.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4185 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3298
      Log Koc:  3.518 

 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 = 1.438 (BCF = 27.44)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.744E+012  hours   (2.81E+011 days)
    Half-Life from Model Lake : 7.358E+013  hours   (3.066E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       2.95e-009       4.99         1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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