ChemSpider 2D Image | 2-[4-(2-Chloro-4-fluorobenzyl)-1-piperazinyl]-N-(2,3-dimethylphenyl)acetamide | C21H25ClFN3O

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

  • Molecular FormulaC21H25ClFN3O
  • Average mass389.894 Da
  • Monoisotopic mass389.167023 Da
  • ChemSpider ID12596465

More details:

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

1-Piperazineacetamide, 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dimethylphenyl)- [ACD/Index Name]
2-[4-(2-Chlor-4-fluorbenzyl)-1-piperazinyl]-N-(2,3-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(2-Chloro-4-fluorobenzyl)-1-piperazinyl]-N-(2,3-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[4-(2-Chloro-4-fluorobenzyl)-1-pipérazinyl]-N-(2,3-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[4-(2-chloro-4-fluorobenzyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
2-[4-(2-Chloro-4-fluoro-benzyl)-piperazin-1-yl]-N-(2,3-dimethyl-phenyl)-acetamide
MFCD07090875

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.2±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 191.84
ACD/KOC (pH 5.5): 1073.07
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 604.51
ACD/KOC (pH 7.4): 3381.36
Polar Surface Area: 36 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 314.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-011  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  4.641
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5215
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0105  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6257  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2625
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0613
 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):  9.55E-007 Pa (7.16E-009 mm Hg)
  Log Koa (Koawin est  ): 16.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14 
       Octanol/air (Koa) model:  9.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.0378 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.442E+005
      Log Koc:  5.159 

 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 = 1.898 (BCF = 79.13)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.656E+011  hours   (3.19E+010 days)
    Half-Life from Model Lake : 8.352E+012  hours   (3.48E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       5.13e-007       1.11         1000       
   Water     5.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement