ChemSpider 2D Image | [4-(5-Chloro-2-methylphenyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone | C21H25ClN2O4

[4-(5-Chloro-2-methylphenyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC21H25ClN2O4
  • Average mass404.887 Da
  • Monoisotopic mass404.150299 Da
  • ChemSpider ID1574426

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

[4-(5-Chlor-2-methylphenyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(5-Chloro-2-methylphenyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl](3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(5-Chloro-2-methylphenyl)piperazin-1-yl](3,4,5-trimethoxyphenyl)methanone
Methanone, [4-(5-chloro-2-methylphenyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)- [ACD/Index Name]
(4-(5-chloro-2-methylphenyl)piperazin-1-yl)(3,4,5-trimethoxyphenyl)methanone
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
1-(5-chloro-2-methylphenyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
745024-96-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02637701 [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: 590.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.0±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 264.55
    ACD/KOC (pH 5.5): 1886.29
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 264.60
    ACD/KOC (pH 7.4): 1886.67
    Polar Surface Area: 51 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 330.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  5.852
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -13.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8277
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5396  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3039
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2426
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 16.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  6.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.4132 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07E+004
      Log Koc:  4.029 

 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 = 1.724 (BCF = 52.96)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.578E+011  hours   (3.991E+010 days)
    Half-Life from Model Lake : 1.045E+013  hours   (4.354E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.67e-007       1.03         1000       
   Water     6               4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 6.9e+003 hr

    Click to predict properties on the Chemicalize site


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