ChemSpider 2D Image | (2,6-Dichlorophenyl)[4-(2-methoxyphenyl)-1-piperazinyl]methanone | C18H18Cl2N2O2

(2,6-Dichlorophenyl)[4-(2-methoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC18H18Cl2N2O2
  • Average mass365.254 Da
  • Monoisotopic mass364.074524 Da
  • ChemSpider ID1141148

More details:

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

(2,6-Dichlorophenyl)[4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2,6-Dichlorophényl)[4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(2,6-dichlorophenyl)[4-(2-methoxyphenyl)piperazin-1-yl]methanone
(2,6-Dichlorphenyl)[4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (2,6-dichlorophenyl)[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
(2,6-dichlorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
(2,6-Dichloro-phenyl)-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
1-(2,6-dichlorobenzoyl)-4-(2-methoxyphenyl)piperazine
330216-87-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0000700.P001 [DBID]
CBMicro_000889 [DBID]
ZINC01206590 [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: 543.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.5±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 742.67
    ACD/KOC (pH 5.5): 3949.06
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 742.82
    ACD/KOC (pH 7.4): 3949.85
    Polar Surface Area: 33 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 277.7±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  2.763
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3456
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6117  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0117
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6608
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 14.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2686 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4803
      Log Koc:  3.682 

 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 = 2.238 (BCF = 172.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.741E+009  hours   (1.976E+008 days)
    Half-Life from Model Lake : 5.172E+010  hours   (2.155E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       2.86e-006       1.47         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 7.95e+003 hr

    Click to predict properties on the Chemicalize site


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