ChemSpider 2D Image | [4-(4-Amino-2-chloro-phenyl)-piperazin-1-yl]-o-tolyl-methanone | C18H20ClN3O

[4-(4-Amino-2-chloro-phenyl)-piperazin-1-yl]-o-tolyl-methanone

  • Molecular FormulaC18H20ClN3O
  • Average mass329.824 Da
  • Monoisotopic mass329.129486 Da
  • ChemSpider ID815118

More details:

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

[4-(4-Amino-2-chlorophenyl)-1-piperazinyl](2-methylphenyl)methanone [ACD/IUPAC Name]
[4-(4-Amino-2-chlorophényl)-1-pipérazinyl](2-méthylphényl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Amino-2-chloro-phenyl)-piperazin-1-yl]-o-tolyl-methanone
[4-(4-Amino-2-chlorphenyl)-1-piperazinyl](2-methylphenyl)methanon [German] [ACD/IUPAC Name]
640759-19-9 [RN]
Methanone, [4-(4-amino-2-chlorophenyl)-1-piperazinyl](2-methylphenyl)- [ACD/Index Name]
(4-(4-amino-2-chlorophenyl)piperazin-1-yl)(o-tolyl)methanone
[4-(4-amino-2-chlorophenyl)piperazin-1-yl](2-methylphenyl)methanone
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
{3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06856410 [DBID]
ZINC00529513 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.4±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 40.45
    ACD/KOC (pH 5.5): 358.86
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.56
    ACD/KOC (pH 7.4): 1060.75
    Polar Surface Area: 50 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 260.3±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-009  (Modified Grain method)
    Subcooled liquid VP: 9.67E-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):  38.93
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2339
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2009
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0066
 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):  1.29E-005 Pa (9.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  1.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.6269 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.071E+004
      Log Koc:  4.030 

 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 = 1.394 (BCF = 24.8)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+011  hours   (2.11E+010 days)
    Half-Life from Model Lake : 5.524E+012  hours   (2.302E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       6.85e-008       1.47         1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

    Click to predict properties on the Chemicalize site


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