2-(1H-Benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-chloro-3(2H)-pyridazinone

Molecular FormulaC₂₃H₂₁ClN₆O₃
Average mass464.904 Da
Monoisotopic mass464.136353 Da
ChemSpider ID12028015

More details:

Names and Synonyms

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

2-(1H-Benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-chlor-3(2H)-pyridazinon [German] [ACD/IUPAC Name]

2-(1H-Benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-chloro-3(2H)-pyridazinone [ACD/IUPAC Name]

2-(1H-Benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylméthyl)-1-pipérazinyl]-4-chloro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]

3(2H)-Pyridazinone, 2-(1H-benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-chloro- [ACD/Index Name]

2-(1H-BENZIMIDAZOL-2-YL)-5-[4-(1,3-BENZODIOXOL-5-YLMETHYL)-1-PIPERAZINYL]-4-CHLORO-3-(2H)-PYRIDAZINONE

2-(1H-benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloropyridazin-3(2H)-one

2-(1H-benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloropyridazin-3-one

3(2h)pyridazinone,2-(1h-benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-chloro-

3(2h)-pyridazinone,2-(1h-benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-chloro-

3(2H)-PYRIDAZINONE,2-(1H-BENZO[D]IMIDAZOL-2-YL)-5-[4-(1,3-BENZODIOXOL-5-YLMETHYL)-(PIPERAZIN-1-YL)]-4-CHLORO-

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.6±0.1 g/cm³
Boiling Point:	673.0±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	98.9±3.0 kJ/mol
Flash Point:	360.8±34.3 °C
Index of Refraction:	1.761
Molar Refractivity:	122.5±0.5 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.92
ACD/LogD (pH 5.5):	1.43
ACD/BCF (pH 5.5):	4.22
ACD/KOC (pH 5.5):	52.14
ACD/LogD (pH 7.4):	2.36
ACD/BCF (pH 7.4):	35.79
ACD/KOC (pH 7.4):	442.14
Polar Surface Area:	86 Å²
Polarizability:	48.6±0.5 10^-24cm³
Surface Tension:	66.1±7.0 dyne/cm
Molar Volume:	297.5±7.0 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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-017  (Modified Grain method)
    Subcooled liquid VP: 4.32E-014 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):  22.11
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.048 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.336E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -20.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2681
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3727  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6546  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3362
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2082
 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):  5.76E-012 Pa (4.32E-014 mm Hg)
  Log Koa (Koawin est  ): 22.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+005 
       Octanol/air (Koa) model:  1.1E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 438.6222 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.558 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.538E+005
      Log Koc:  5.405 

 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 = 0.864 (BCF = 7.305)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+019  hours   (9.007E+017 days)
    Half-Life from Model Lake : 2.358E+020  hours   (9.826E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.33e-008       0.583        1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.09e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Found 1 result

2-(1H-Benzimidazol-2-yl)-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-chloro-3(2H)-pyridazinone

More details:

Search ChemSpider:

Search Google: