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Search term: MF = 'C_{19}H_{28}ClN_{3}O'
ChemSpider 2D Image | 2-[4-(3-Chlorobenzyl)-1-piperazinyl]-N-cyclohexylacetamide | C19H28ClN3O

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

  • Molecular FormulaC19H28ClN3O
  • Average mass349.898 Da
  • Monoisotopic mass349.192078 Da
  • ChemSpider ID4969985

More details:

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

1-Piperazineacetamide, 4-[(3-chlorophenyl)methyl]-N-cyclohexyl- [ACD/Index Name]
2-[4-(3-Chlorbenzyl)-1-piperazinyl]-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-[4-(3-Chlorobenzyl)-1-piperazinyl]-N-cyclohexylacetamide [ACD/IUPAC Name]
2-[4-(3-Chlorobenzyl)-1-pipérazinyl]-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
2-[4-(3-chlorobenzyl)piperazin-1-yl]-N-cyclohexylacetamide
2-[4-(3-Chloro-benzyl)-piperazin-1-yl]-N-cyclohexyl-acetamide
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-cyclohexylacetamide
2-{4-[(3-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}-N-CYCLOHEXYLACETAMIDE
891743-08-1 [RN]
MFCD06053416

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.7±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 99.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 21.34
    ACD/KOC (pH 5.5): 180.27
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 135.81
    ACD/KOC (pH 7.4): 1147.02
    Polar Surface Area: 36 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 51.0±5.0 dyne/cm
    Molar Volume: 294.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-010  (Modified Grain method)
    Subcooled liquid VP: 4.1E-008 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):  13.52
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -12.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1982
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1491
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6875
 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):  5.47E-006 Pa (4.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  1.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.9441 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.877E+004
      Log Koc:  4.459 

 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 = 1.700 (BCF = 50.09)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+011  hours   (5.95E+009 days)
    Half-Life from Model Lake : 1.558E+012  hours   (6.49E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       4.73e-007       1.18         1000       
   Water     6.15            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.236           3.89e+004    0          
     Persistence Time: 6.82e+003 hr

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