ChemSpider 2D Image | 2-(3,4-Dichlorobenzyl)-6-(2-furyl)-3(2H)-pyridazinone | C15H10Cl2N2O2

2-(3,4-Dichlorobenzyl)-6-(2-furyl)-3(2H)-pyridazinone

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID5973757

More details:






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

2-(3,4-Dichlorbenzyl)-6-(2-furyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-(3,4-Dichlorobenzyl)-6-(2-furyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
2-(3,4-Dichlorobenzyl)-6-(2-furyl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
2-(3,4-Dichlorobenzyl)-6-(2-furyl)pyridazin-3(2H)-one
3(2H)-Pyridazinone, 2-[(3,4-dichlorophenyl)methyl]-6-(2-furanyl)- [ACD/Index Name]
2-(3,4-dichlorobenzyl)-6-(furan-2-yl)pyridazin-3(2H)-one
2-(3,4-Dichloro-benzyl)-6-furan-2-yl-2H-pyridazin-3-one
2-[(3,4-dichlorophenyl)methyl]-6-(furan-2-yl)pyridazin-3-one
898154-05-7 [RN]

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

ZINC05387972 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 458.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 82.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.27
ACD/KOC (pH 5.5): 1540.09
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.27
ACD/KOC (pH 7.4): 1540.09
Polar Surface Area: 46 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 226.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  2.002
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.427E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2298
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0762  (months      )
   Biowin4 (Primary Survey Model) :   3.0537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2250
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6954
 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):  7.75E-005 Pa (5.81E-007 mm Hg)
  Log Koa (Koawin est  ): 12.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.583 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3313 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.188E+005
      Log Koc:  5.075 

 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 = 2.603 (BCF = 400.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+007  hours   (6.789E+005 days)
    Half-Life from Model Lake : 1.777E+008  hours   (7.406E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000839        2.1          1000       
   Water     8.14            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement