ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-propanone | C21H24Cl2N2O2

2-(2,4-Dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC21H24Cl2N2O2
  • Average mass407.333 Da
  • Monoisotopic mass406.121490 Da
  • ChemSpider ID2137374

More details:

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

1-Propanone, 2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
2-(2,4-Dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-1-[4-(2,3-diméthylphényl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
(2R)-2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
1-[2-(2,4-dichlorophenoxy)propanoyl]-4-(2,3-dimethylphenyl)piperazine
2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
2-(2,4-Dichloro-phenoxy)-1-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-propan-1-one
331987-35-0 [RN]
AC1MEVYI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11843116 [DBID]
BAS 00751102 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4179.69
    ACD/KOC (pH 5.5): 13575.23
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4208.59
    ACD/KOC (pH 7.4): 13669.10
    Polar Surface Area: 33 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 325.7±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-010  (Modified Grain method)
    Subcooled liquid VP: 3.83E-008 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):  0.08633
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0175 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -10.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4349
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3690  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7868  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0895
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4748
 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):  5.11E-006 Pa (3.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.587 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.4663 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.43E+004
      Log Koc:  4.735 

 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 = 3.361 (BCF = 2298)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+009  hours   (4.933E+007 days)
    Half-Life from Model Lake : 1.292E+010  hours   (5.382E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       4.35e-005       1            1000       
   Water     2.42            4.32e+003    1000       
   Soil      76.6            8.64e+003    1000       
   Sediment  21              3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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