ChemSpider 2D Image | 2-(4-Chloro-2-methylphenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]ethanone | C21H25ClN2O3

2-(4-Chloro-2-methylphenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC21H25ClN2O3
  • Average mass388.888 Da
  • Monoisotopic mass388.155365 Da
  • ChemSpider ID1026741

More details:

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

2-(4-Chlor-2-methylphenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(4-Chloro-2-methylphenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(4-Chloro-2-méthylphénoxy)-1-[4-(2-éthoxyphényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-chloro-2-methylphenoxy)-1-[4-(2-ethoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-[(4-chloro-2-methylphenoxy)acetyl]-4-(2-ethoxyphenyl)piperazine
2-(4-CHLORO-2-METHYLPHENOXY)-1-[4-(2-ETHOXYPHENYL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-(4-chloro-2-methylphenoxy)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
2-(4-Chloro-2-methyl-phenoxy)-1-[4-(2-ethoxy-phenyl)-piperazin-1-yl]-ethanone
2-(4-chloro-2-methylphenoxy)-1-[4-(2-ethoxyphenyl)piperazinyl]ethan-1-one
MFCD01336101

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

AK-968/11841178 [DBID]
BIM-0036405.P001 [DBID]
CBMicro_036358 [DBID]
ZINC00994625 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.6±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 655.03
ACD/KOC (pH 5.5): 3608.48
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 655.87
ACD/KOC (pH 7.4): 3613.08
Polar Surface Area: 42 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 321.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  0.8635
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.7336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6331  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2707
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4003
 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):  5E-006 Pa (3.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  1.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.8384 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.61E+004
      Log Koc:  4.207 

 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 = 2.562 (BCF = 365.2)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.599E+010  hours   (6.663E+008 days)
    Half-Life from Model Lake : 1.745E+011  hours   (7.269E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       4e-006          1.35         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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