ChemSpider 2D Image | 2-[4-(3-Chlorobenzyl)-1-piperazinyl]-N-cyclopropylacetamide | C16H22ClN3O

2-[4-(3-Chlorobenzyl)-1-piperazinyl]-N-cyclopropylacetamide

  • Molecular FormulaC16H22ClN3O
  • Average mass307.818 Da
  • Monoisotopic mass307.145142 Da
  • ChemSpider ID4968759

More details:

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

1-Piperazineacetamide, 4-[(3-chlorophenyl)methyl]-N-cyclopropyl- [ACD/Index Name]
2-[4-(3-Chlorbenzyl)-1-piperazinyl]-N-cyclopropylacetamid [German] [ACD/IUPAC Name]
2-[4-(3-Chlorobenzyl)-1-piperazinyl]-N-cyclopropylacetamide [ACD/IUPAC Name]
2-[4-(3-Chlorobenzyl)-1-pipérazinyl]-N-cyclopropylacétamide [French] [ACD/IUPAC Name]
2-[4-(3-chlorobenzyl)piperazin-1-yl]-N-cyclopropylacetamide
2-[4-(3-Chloro-benzyl)-piperazin-1-yl]-N-cyclopropyl-acetamide
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
2-{4-[(3-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}-N-CYCLOPROPYLACETAMIDE
MFCD06053466

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.2±40.0 °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: 247.2±27.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 85.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 24.01
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.10
    ACD/KOC (pH 7.4): 165.35
    Polar Surface Area: 36 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 54.1±5.0 dyne/cm
    Molar Volume: 245.7±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  436.5
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1495e+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 :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.087E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2182
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0831
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3275
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 14.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  80 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.1425 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4586
      Log Koc:  3.661 

 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 = 0.565 (BCF = 3.676)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.132E+011  hours   (1.305E+010 days)
    Half-Life from Model Lake : 3.417E+012  hours   (1.424E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       8.1e-008        1.29         1000       
   Water     33.6            4.32e+003    1000       
   Soil      66.3            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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