ChemSpider 2D Image | 2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-N-cyclopropylacetamide | C16H22ClN3O

2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-N-cyclopropylacetamide

  • Molecular FormulaC16H22ClN3O
  • Average mass307.818 Da
  • Monoisotopic mass307.145142 Da
  • ChemSpider ID4971373

More details:

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

1-Piperazineacetamide, 4-(5-chloro-2-methylphenyl)-N-cyclopropyl- [ACD/Index Name]
2-[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]-N-cyclopropylacetamid [German] [ACD/IUPAC Name]
2-[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]-N-cyclopropylacetamide [ACD/IUPAC Name]
2-[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl]-N-cyclopropylacétamide [French] [ACD/IUPAC Name]
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-cyclopropylacetamide
2-[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-N-cyclopropyl-acetamide
885427-97-4 [RN]
MFCD05144649

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.3±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 85.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 32.78
    ACD/KOC (pH 5.5): 353.97
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.75
    ACD/KOC (pH 7.4): 656.03
    Polar Surface Area: 36 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 53.9±5.0 dyne/cm
    Molar Volume: 245.3±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) =  2.61

 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):  6.57E-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):  64.61
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24140 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.119E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2729
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6737  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5965
 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  ): 13.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.5644 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 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    :  933.5
      Log Koc:  2.970 

 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 = 1.313 (BCF = 20.58)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.783E+009  hours   (4.076E+008 days)
    Half-Life from Model Lake : 1.067E+011  hours   (4.447E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       1.14e-006       1.04         1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.13e+003 hr

    Click to predict properties on the Chemicalize site


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