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

N-(2-Chlorophenyl)-2-[4-(cyclohexylmethyl)-1-piperazinyl]acetamide

  • Molecular FormulaC19H28ClN3O
  • Average mass349.898 Da
  • Monoisotopic mass349.192078 Da
  • ChemSpider ID7092761

More details:

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

1-Piperazineacetamide, N-(2-chlorophenyl)-4-(cyclohexylmethyl)- [ACD/Index Name]
N-(2-Chlorophenyl)-2-[4-(cyclohexylmethyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-2-[4-(cyclohexylméthyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-2-[4-(cyclohexylmethyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(2-CHLOROPHENYL)-2-[4-(CYCLOHEXYLMETHYL)PIPERAZIN-1-YL]ACETAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.3±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 23.53
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 123.68
ACD/KOC (pH 7.4): 897.03
Polar Surface Area: 36 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 299.1±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) =  3.13

 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):  13.11
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1831.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.591E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -11.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.017
      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)    :  -0.0440
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6542
 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  ): 15.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  255 
   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 = 206.2354 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  3.258E+004
      Log Koc:  4.513 

 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 = 1.712 (BCF = 51.52)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.455E+010  hours   (1.44E+009 days)
    Half-Life from Model Lake : 3.769E+011  hours   (1.57E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1.95e-006       1.24         1000       
   Water     6.1             4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.241           3.89e+004    0          
     Persistence Time: 6.85e+003 hr

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