ChemSpider 2D Image | (2-Chlorophenyl)[4-(3-chlorophenyl)-1-piperazinyl]methanone | C17H16Cl2N2O

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

  • Molecular FormulaC17H16Cl2N2O
  • Average mass335.228 Da
  • Monoisotopic mass334.063965 Da
  • ChemSpider ID654978

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

(2-Chlorophenyl)[4-(3-chlorophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2-Chlorophényl)[4-(3-chlorophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(2-Chloro-phenyl)-[4-(3-chloro-phenyl)-piperazin-1-yl]-methanone
(2-Chlorphenyl)[4-(3-chlorphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (2-chlorophenyl)[4-(3-chlorophenyl)-1-piperazinyl]- [ACD/Index Name]
(2-chlorophenyl)[4-(3-chlorophenyl)piperazin-1-yl]methanone
(2-chlorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
1-(2-chlorobenzoyl)-4-(3-chlorophenyl)piperazine
2-chlorophenyl 4-(3-chlorophenyl)piperazinyl ketone
313981-29-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00500870 [DBID]
ZINC00196137 [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: 517.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.6±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1022.02
    ACD/KOC (pH 5.5): 4963.06
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1022.18
    ACD/KOC (pH 7.4): 4963.88
    Polar Surface Area: 24 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 253.7±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  4.918
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2280
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0864
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8547
 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):  9.88E-005 Pa (7.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  8.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1343 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6475
      Log Koc:  3.811 

 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 = 2.175 (BCF = 149.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.687E+008  hours   (1.119E+007 days)
    Half-Life from Model Lake : 2.931E+009  hours   (1.221E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       1.72e-005       1.71         1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.904           3.89e+004    0          
     Persistence Time: 7.86e+003 hr

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