ChemSpider 2D Image | [4-(3-Chlorophenyl)-1-piperazinyl](2-ethoxyphenyl)methanone | C19H21ClN2O2

[4-(3-Chlorophenyl)-1-piperazinyl](2-ethoxyphenyl)methanone

  • Molecular FormulaC19H21ClN2O2
  • Average mass344.835 Da
  • Monoisotopic mass344.129150 Da
  • ChemSpider ID760847

More details:

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

[4-(3-Chlorophenyl)-1-piperazinyl](2-ethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(3-Chlorophényl)-1-pipérazinyl](2-éthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Chlorphenyl)-1-piperazinyl](2-ethoxyphenyl)methanon [German] [ACD/IUPAC Name]
2-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}phenyl ethyl ether
Methanone, [4-(3-chlorophenyl)-1-piperazinyl](2-ethoxyphenyl)- [ACD/Index Name]
[4-(3-chlorophenyl)piperazin-1-yl](2-ethoxyphenyl)methanone
[4-(3-chlorophenyl)piperazino]-o-phenetyl-methanone
1-(3-chlorophenyl)-4-(2-ethoxybenzoyl)piperazine
1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)carbonyl]piperazine
314022-97-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11368678 [DBID]
MLS000061043 [DBID]
SMR000069808 [DBID]
ZINC00437719 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.0±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1001.51
ACD/KOC (pH 5.5): 4891.40
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1001.80
ACD/KOC (pH 7.4): 4892.81
Polar Surface Area: 33 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 282.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-009  (Modified Grain method)
    Subcooled liquid VP: 2.87E-007 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):  4.967
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -10.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5378
   Biowin2 (Non-Linear Model)     :   0.2338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8634  (months      )
   Biowin4 (Primary Survey Model) :   3.1794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1239
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3280
 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):  3.83E-005 Pa (2.87E-007 mm Hg)
  Log Koa (Koawin est  ): 14.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0784 
       Octanol/air (Koa) model:  64.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.739 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.6602 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5249
      Log Koc:  3.720 

 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 = 2.120 (BCF = 131.7)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.57E+009  hours   (1.071E+008 days)
    Half-Life from Model Lake : 2.804E+010  hours   (1.168E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       1e-005          1.47         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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