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ChemSpider 2D Image | [4-(2-Chlorobenzyl)-1-piperazinyl](2-chlorophenyl)methanone | C18H18Cl2N2O

[4-(2-Chlorobenzyl)-1-piperazinyl](2-chlorophenyl)methanone

  • Molecular FormulaC18H18Cl2N2O
  • Average mass349.254 Da
  • Monoisotopic mass348.079620 Da
  • ChemSpider ID177825

More details:






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

[4-(2-Chlorbenzyl)-1-piperazinyl](2-chlorphenyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Chlorobenzyl)-1-piperazinyl](2-chlorophenyl)methanone [ACD/IUPAC Name]
[4-(2-Chlorobenzyl)-1-pipérazinyl](2-chlorophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2-chlorophenyl)[4-[(2-chlorophenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
[4-(2-chlorobenzyl)piperazin-1-yl](2-chlorophenyl)methanone
[4-(2-Chloro-benzyl)-piperazin-1-yl]-(2-chloro-phenyl)-methanone
1-(2-chlorobenzoyl)-4-(2-chlorobenzyl)piperazine
1-(2-CHLOROBENZOYL)-4-[(2-CHLOROPHENYL)METHYL]PIPERAZINE
2-chlorophenyl 4-[(2-chlorophenyl)methyl]piperazinyl ketone
MFCD09872816

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.6±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 182.94
ACD/KOC (pH 5.5): 1108.87
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 459.53
ACD/KOC (pH 7.4): 2785.35
Polar Surface Area: 24 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 267.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-009  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  9.328
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.526 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.389E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2213
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7051  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1838
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8620
 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):  5.09E-005 Pa (3.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0589 
       Octanol/air (Koa) model:  89.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3960 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.369E+004
      Log Koc:  4.730 

 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 = 1.849 (BCF = 70.58)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.987E+009  hours   (3.328E+008 days)
    Half-Life from Model Lake : 8.713E+010  hours   (3.63E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.02e-006       2.08         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 7.25e+003 hr




                    

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