ChemSpider 2D Image | 2-Chloro-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}ethanone | C16H21ClN4O4

2-Chloro-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}ethanone

  • Molecular FormulaC16H21ClN4O4
  • Average mass368.815 Da
  • Monoisotopic mass368.125122 Da
  • ChemSpider ID2524078

More details:

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

2-Chlor-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-Chloro-1-{4-[3-(4-morpholinyl)-4-nitrophényl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
2-chloro-1-{4-[3-(morpholin-4-yl)-4-nitrophenyl]piperazin-1-yl}ethanone
Ethanone, 2-chloro-1-[4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
2-chloro-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
2-Chloro-1-[4-(3-morpholin-4-yl-4-nitro-phenyl)-piperazin-1-yl]-ethanone
2-CHLORO-1-{4-[3-(MORPHOLIN-4-YL)-4-NITROPHENYL]PIPERAZIN-1-YL}ETHAN-1-ONE
341000-12-2 [RN]

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

ZINC04819569 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 633.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.9±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.30
    ACD/KOC (pH 5.5): 221.81
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.31
    ACD/KOC (pH 7.4): 222.00
    Polar Surface Area: 82 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 270.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-010  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  118.7
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.240E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -14.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3922
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4689  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7263  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3813
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5879
 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):  3.09E-006 Pa (2.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.8736 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.000 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  669.8
      Log Koc:  2.826 

 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 = 0.394 (BCF = 2.477)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.216E+012  hours   (3.84E+011 days)
    Half-Life from Model Lake : 1.005E+014  hours   (4.189E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.61e-008       0.8          1000       
   Water     39.3            4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  0.0985          3.89e+004    0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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