ChemSpider 2D Image | 1-(4-Allyl-1-piperazinyl)-2-(2,5-dichlorophenoxy)-1-propanone | C16H20Cl2N2O2

1-(4-Allyl-1-piperazinyl)-2-(2,5-dichlorophenoxy)-1-propanone

  • Molecular FormulaC16H20Cl2N2O2
  • Average mass343.248 Da
  • Monoisotopic mass342.090179 Da
  • ChemSpider ID12919955

More details:

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

1-(4-Allyl-1-piperazinyl)-2-(2,5-dichlorophenoxy)-1-propanone [ACD/IUPAC Name]
1-(4-Allyl-1-pipérazinyl)-2-(2,5-dichlorophénoxy)-1-propanone [French] [ACD/IUPAC Name]
1-(4-Allyl-1-piperazinyl)-2-(2,5-dichlorphenoxy)-1-propanon [German] [ACD/IUPAC Name]
1-(4-Allylpiperazin-1-yl)-2-(2,5-dichlorophenoxy)propan-1-one
1-Propanone, 2-(2,5-dichlorophenoxy)-1-[4-(2-propen-1-yl)-1-piperazinyl]- [ACD/Index Name]
1-(4-Allyl-piperazin-1-yl)-2-(2,5-dichloro-phenoxy)-propan-1-one
1-allyl-4-[2-(2,5-dichlorophenoxy)propanoyl]piperazine
2-(2,5-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
2-(2,5-dichlorophenoxy)-1-[4-(prop-2-en-1-yl)piperazin-1-yl]propan-1-one
MFCD08116410

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.7±28.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 89.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 72.31
    ACD/KOC (pH 5.5): 562.54
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 190.61
    ACD/KOC (pH 7.4): 1482.97
    Polar Surface Area: 33 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 278.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-008  (Modified Grain method)
    Subcooled liquid VP: 2.57E-006 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):  22.99
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  325.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3561
   Biowin2 (Non-Linear Model)     :   0.0399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6603  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0616
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6395
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.5972 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+004
      Log Koc:  4.135 

 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 = 1.528 (BCF = 33.73)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.363E+009  hours   (9.847E+007 days)
    Half-Life from Model Lake : 2.578E+010  hours   (1.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.43e-006       1.49         1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.14e+003 hr

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