ChemSpider 2D Image | [4-(4-Chloro-2-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone | C21H19ClN4O4

[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID2139460

More details:

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

[4-(4-Chlor-2-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanon [German] [ACD/IUPAC Name]
[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone [ACD/IUPAC Name]
[4-(4-Chloro-2-nitrophényl)-1-pipérazinyl](5-méthyl-3-phényl-1,2-oxazol-4-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-chloro-2-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-4-isoxazolyl)- [ACD/Index Name]
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
1-(4-chloro-2-nitrophenyl)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazine
1-(4-chloro-2-nitrophenyl)-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]piperazine
1-(4-chloro-2-nitrophenyl)-4-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]piperazine
1-{4-chloro-2-nitrophenyl}-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2042/0085816 [DBID]
AH-487/12048013 [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: 667.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.6±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 254.05
    ACD/KOC (pH 5.5): 1832.50
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 254.05
    ACD/KOC (pH 7.4): 1832.51
    Polar Surface Area: 95 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 311.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 3.31E-010 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):  0.9788
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.288E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -13.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2445
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5178  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5113
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8201
 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):  4.41E-008 Pa (3.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68 
       Octanol/air (Koa) model:  3.98E+004 
   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 =  63.7596 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.594E+005
      Log Koc:  5.202 

 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 = 1.949 (BCF = 88.93)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+012  hours   (1.214E+011 days)
    Half-Life from Model Lake :  3.18E+013  hours   (1.325E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       3.37e-006       4.03         1000       
   Water     4.96            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.456           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

    Click to predict properties on the Chemicalize site


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