ChemSpider 2D Image | (2,6-Dichlorophenyl)[4-(2-pyridinyl)-1-piperazinyl]methanone | C16H15Cl2N3O

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

  • Molecular FormulaC16H15Cl2N3O
  • Average mass336.216 Da
  • Monoisotopic mass335.059204 Da
  • ChemSpider ID779168

More details:

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

(2,6-Dichloro-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
(2,6-Dichlorophenyl)[4-(2-pyridinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2,6-Dichlorophényl)[4-(2-pyridinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(2,6-Dichlorphenyl)[4-(2-pyridinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (2,6-dichlorophenyl)[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
1-(2,6-dichlorobenzoyl)-4-(2-pyridinyl)piperazine

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

BAS 08979558 [DBID]
MLS000089123 [DBID]
SMR000072809 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 535.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.4±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 9.34
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 28.18
ACD/KOC (pH 7.4): 190.65
Polar Surface Area: 36 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 246.9±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  14.21
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2168.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.300E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0730
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5198  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1310
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1182
 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):  7.24E-005 Pa (5.43E-007 mm Hg)
  Log Koa (Koawin est  ): 15.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  1.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4779 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6610
      Log Koc:  3.820 

 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 = 1.755 (BCF = 56.83)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+011  hours   (8.569E+009 days)
    Half-Life from Model Lake : 2.244E+012  hours   (9.348E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       3.11e-008       3.45         1000       
   Water     5.82            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.269           3.89e+004    0          
     Persistence Time: 7e+003 hr

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