ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamide | C21H26ClN3O2

N-(5-Chloro-2-methoxyphenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamide

  • Molecular FormulaC21H26ClN3O2
  • Average mass387.903 Da
  • Monoisotopic mass387.171356 Da
  • ChemSpider ID4971811

More details:

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

1-Piperazineacetamide, N-(5-chloro-2-methoxyphenyl)-4-(2,3-dimethylphenyl)- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-2-[4-(2,3-diméthylphényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
890600-38-1 [RN]
DJAXBCUNUUPYLZ-UHFFFAOYSA-N
MFCD05069641
N-(5-chloro-2-methoxyphenyl)-2-(4-(2,3-dimethylphenyl)piperazin-1-yl)acetamide
N-(5-chloro-2-methoxyphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
N-(5-Chloro-2-methoxy-phenyl)-2-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-acetamide

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

AP-124/43383606 [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: 564.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.3±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 110.73
    ACD/KOC (pH 5.5): 472.19
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1370.15
    ACD/KOC (pH 7.4): 5842.79
    Polar Surface Area: 45 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 319.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3.01E-009 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):  2.622
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -13.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4213
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3637  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6922  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0226
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9555
 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):  4.01E-007 Pa (3.01E-009 mm Hg)
  Log Koa (Koawin est  ): 16.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.3524 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.343 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.67E+004
      Log Koc:  4.669 

 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 = 2.133 (BCF = 135.8)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.194E+011  hours   (2.164E+010 days)
    Half-Life from Model Lake : 5.666E+012  hours   (2.361E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.75e-006       0.811        1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.801           3.89e+004    0          
     Persistence Time: 7.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement