ChemSpider 2D Image | 2-(2,5-Dichlorophenoxy)-2-methyl-1-(4-methyl-1-piperazinyl)-1-propanone | C15H20Cl2N2O2

2-(2,5-Dichlorophenoxy)-2-methyl-1-(4-methyl-1-piperazinyl)-1-propanone

  • Molecular FormulaC15H20Cl2N2O2
  • Average mass331.237 Da
  • Monoisotopic mass330.090179 Da
  • ChemSpider ID12923194

More details:






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

1-Propanone, 2-(2,5-dichlorophenoxy)-2-methyl-1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
2-(2,5-Dichlorophenoxy)-2-methyl-1-(4-methyl-1-piperazinyl)-1-propanone [ACD/IUPAC Name]
2-(2,5-Dichlorophénoxy)-2-méthyl-1-(4-méthyl-1-pipérazinyl)-1-propanone [French] [ACD/IUPAC Name]
2-(2,5-Dichlorphenoxy)-2-methyl-1-(4-methyl-1-piperazinyl)-1-propanon [German] [ACD/IUPAC Name]
1-[2-(2,5-dichlorophenoxy)-2-methylpropanoyl]-4-methylpiperazine
2-(2,5-dichlorophenoxy)-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
2-(2,5-Dichloro-phenoxy)-2-methyl-1-(4-methyl-piperazin-1-yl)-propan-1-one
MFCD09451165

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.4±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 8.41
ACD/KOC (pH 5.5): 68.57
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 133.24
ACD/KOC (pH 7.4): 1086.65
Polar Surface Area: 33 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 265.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  58.69
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1533.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1779
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4747  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1485
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7725
 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):  0.000813 Pa (6.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  4.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5307 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5688
      Log Koc:  3.755 

 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 = 1.226 (BCF = 16.83)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+009  hours   (9.569E+007 days)
    Half-Life from Model Lake : 2.505E+010  hours   (1.044E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.57e-006       2.17         1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.71e+003 hr




                    

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