ChemSpider 2D Image | [4-(3-Chlorobenzyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanone | C20H23ClN2O3

[4-(3-Chlorobenzyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanone

  • Molecular FormulaC20H23ClN2O3
  • Average mass374.861 Da
  • Monoisotopic mass374.139709 Da
  • ChemSpider ID863062

More details:






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

[4-(3-Chlorbenzyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(3-Chlorobenzyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(3-Chlorobenzyl)-1-pipérazinyl](3,5-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Chloro-benzyl)-piperazin-1-yl]-(3,5-dimethoxy-phenyl)-methanone
Methanone, [4-[(3-chlorophenyl)methyl]-1-piperazinyl](3,5-dimethoxyphenyl)- [ACD/Index Name]
[4-(3-chlorobenzyl)piperazin-1-yl](3,5-dimethoxyphenyl)methanone
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
1-(3-chlorobenzyl)-4-(3,5-dimethoxybenzoyl)piperazine
441314-52-9 [RN]
AC1LKTP2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15362280 [DBID]
BAS 02500424 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 537.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 61.59
ACD/KOC (pH 5.5): 470.44
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.62
ACD/KOC (pH 7.4): 1540.14
Polar Surface Area: 42 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 303.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-010  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  16.84
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.6536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1169
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1674
 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):  9.8E-006 Pa (7.35E-008 mm Hg)
  Log Koa (Koawin est  ): 16.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  6.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.5053 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.612E+004
      Log Koc:  4.207 

 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 = 1.477 (BCF = 29.99)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+012  hours   (7.278E+010 days)
    Half-Life from Model Lake : 1.905E+013  hours   (7.939E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       2.58e-008       1.14         1000       
   Water     8.16            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.94e+003 hr




                    

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