ChemSpider 2D Image | 4-Acetyl-1-((3,4-dichlorophenyl)acetyl)-2-((3-hydroxy-1-pyrrolidinyl)methyl)piperazine | C19H25Cl2N3O3

4-Acetyl-1-((3,4-dichlorophenyl)acetyl)-2-((3-hydroxy-1-pyrrolidinyl)methyl)piperazine

  • Molecular FormulaC19H25Cl2N3O3
  • Average mass414.326 Da
  • Monoisotopic mass413.127289 Da
  • ChemSpider ID116315

More details:






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

1-{4-Acetyl-2-[(3-hydroxy-1-pyrrolidinyl)methyl]-1-piperazinyl}-2-(3,4-dichlorophenyl)ethanone [ACD/IUPAC Name]
1-{4-Acétyl-2-[(3-hydroxy-1-pyrrolidinyl)méthyl]-1-pipérazinyl}-2-(3,4-dichlorophényl)éthanone [French] [ACD/IUPAC Name]
1-{4-Acetyl-2-[(3-hydroxy-1-pyrrolidinyl)methyl]-1-piperazinyl}-2-(3,4-dichlorphenyl)ethanon [German] [ACD/IUPAC Name]
4-Acetyl-1-((3,4-dichlorophenyl)acetyl)-2-((3-hydroxy-1-pyrrolidinyl)methyl)piperazine
Ethanone, 1-[4-acetyl-2-[(3-hydroxy-1-pyrrolidinyl)methyl]-1-piperazinyl]-2-(3,4-dichlorophenyl)- [ACD/Index Name]
Piperazine, 4-acetyl-1-((3,4-dichlorophenyl)acetyl)-2-((3-hydroxy-1-pyrrolidinyl)methyl)-
1-[4-ACETYL-2-[(3-HYDROXYPYRROLIDIN-1-YL)METHYL]PIPERAZIN-1-YL]-2-(3,4-DICHLOROPHENYL)ETHANONE
133407-20-2 [RN]

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

GR 94839 [DBID]
GR-94839 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 635.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 338.3±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 43.71
Polar Surface Area: 64 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 306.1±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-014  (Modified Grain method)
    Subcooled liquid VP: 6.88E-012 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):  882.9
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6461e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.353E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -17.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6139
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0166
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1491
 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):  9.17E-010 Pa (6.88E-012 mm Hg)
  Log Koa (Koawin est  ): 18.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E+003 
       Octanol/air (Koa) model:  6.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9401 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2716
      Log Koc:  3.434 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.92E+016  hours   (1.633E+015 days)
    Half-Life from Model Lake : 4.277E+017  hours   (1.782E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.29e-008       1.65         1000       
   Water     51.4            4.32e+003    1000       
   Soil      48.5            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr




                    

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