ChemSpider 2D Image | 1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-(2,4-dichlorophenoxy)-1-butanone | C22H24Cl2N2O4

1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-(2,4-dichlorophenoxy)-1-butanone

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID1657696

More details:






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

1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-(2,4-dichlorophenoxy)-1-butanone [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-4-(2,4-dichlorophénoxy)-1-butanone [French] [ACD/IUPAC Name]
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-(2,4-dichlorphenoxy)-1-butanon [German] [ACD/IUPAC Name]
1-Butanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-(2,4-dichlorophenoxy)- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(2,4-dichlorophenoxy)butanoyl]piperazine
1-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-4-(2,4-dichloro-phenoxy)-butan-1-one
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
325735-75-9 [RN]
MFCD01184151
piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(2,4-dichlorophenoxy)-1-oxobutyl]-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 606.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.5±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 392.84
ACD/KOC (pH 5.5): 1870.13
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1072.08
ACD/KOC (pH 7.4): 5103.66
Polar Surface Area: 51 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 334.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  4.028
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.636 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.858E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -13.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3901
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0388
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9506
 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):  2.89E-007 Pa (2.17E-009 mm Hg)
  Log Koa (Koawin est  ): 16.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  6.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.7018 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.481 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3590
      Log Koc:  3.555 

 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 = 1.608 (BCF = 40.54)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+012  hours   (5.256E+010 days)
    Half-Life from Model Lake : 1.376E+013  hours   (5.734E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.31e-006       0.507        1000       
   Water     6.85            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.49e+003 hr




                    

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