ChemSpider 2D Image | N-(4-Chlorophenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-1-piperazinyl]acetamide | C27H31ClN4O3

N-(4-Chlorophenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-1-piperazinyl]acetamide

  • Molecular FormulaC27H31ClN4O3
  • Average mass495.013 Da
  • Monoisotopic mass494.208466 Da
  • ChemSpider ID2160586

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazineacetamide, N-(4-chlorophenyl)-4-[2-[[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino]ethyl]- [ACD/Index Name]
N-(4-Chlorophenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-[4-(2-{[(2,6-dioxo-4-phénylcyclohexylidène)méthyl]amino}éthyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(4-chlorophenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide
N-(4-Chlorphenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexyliden)methyl]amino}ethyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
351163-51-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 725.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.7±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 53.82
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 115.35
ACD/KOC (pH 7.4): 970.04
Polar Surface Area: 82 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 381.3±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-016  (Modified Grain method)
    Subcooled liquid VP: 3.25E-013 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):  40.84
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1892 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.306E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -23.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4793
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2615  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5328  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1917
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3280
 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):  4.33E-011 Pa (3.25E-013 mm Hg)
  Log Koa (Koawin est  ): 25.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+004 
       Octanol/air (Koa) model:  3.18E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.3926 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.667 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.73E+004
      Log Koc:  4.572 

 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 = 0.450 (BCF = 2.82)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+022  hours   (9.294E+020 days)
    Half-Life from Model Lake : 2.433E+023  hours   (1.014E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.41e-012       0.785        1000       
   Water     37.6            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  0.0977          3.89e+004    0          
     Persistence Time: 2.06e+003 hr

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