ChemSpider 2D Image | [4-(2-Ethoxyphenyl)-1-piperazinyl](2-methyl-3-nitrophenyl)methanone | C20H23N3O4

[4-(2-Ethoxyphenyl)-1-piperazinyl](2-methyl-3-nitrophenyl)methanone

  • Molecular FormulaC20H23N3O4
  • Average mass369.414 Da
  • Monoisotopic mass369.168854 Da
  • ChemSpider ID911702

More details:

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

[4-(2-Ethoxyphenyl)-1-piperazinyl](2-methyl-3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Ethoxyphenyl)-1-piperazinyl](2-methyl-3-nitrophenyl)methanone [ACD/IUPAC Name]
[4-(2-Éthoxyphényl)-1-pipérazinyl](2-méthyl-3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(2-ethoxyphenyl)-1-piperazinyl](2-methyl-3-nitrophenyl)- [ACD/Index Name]
[4-(2-ethoxyphenyl)piperazin-1-yl](2-methyl-3-nitrophenyl)methanone
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
[4-(2-Ethoxy-phenyl)-piperazin-1-yl]-(2-methyl-3-nitro-phenyl)-methanone
1-(2-ethoxyphenyl)-4-(2-methyl-3-nitrobenzoyl)piperazine
1-(2-ethoxyphenyl)-4-[(2-methyl-3-nitrophenyl)carbonyl]piperazine
312588-80-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00753663 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 139.14
    ACD/KOC (pH 5.5): 1190.86
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 139.18
    ACD/KOC (pH 7.4): 1191.20
    Polar Surface Area: 79 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 298.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  2.487
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -12.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.1897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7712  (months      )
   Biowin4 (Primary Survey Model) :   3.1324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1097
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4161
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  5.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.4487 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6308
      Log Koc:  3.800 

 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 = 1.904 (BCF = 80.22)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.538E+011  hours   (1.891E+010 days)
    Half-Life from Model Lake :  4.95E+012  hours   (2.063E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       8.93e-007       1.43         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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