ChemSpider 2D Image | 5-[(2E)-2-Benzylidenehydrazino]-4-chloro-2-phenyl-3(2H)-pyridazinone | C17H13ClN4O

5-[(2E)-2-Benzylidenehydrazino]-4-chloro-2-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC17H13ClN4O
  • Average mass324.764 Da
  • Monoisotopic mass324.077789 Da
  • ChemSpider ID7842956

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(2E)-2-Benzylidenehydrazino]-4-chloro-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
5-[(2E)-2-Benzylidènehydrazino]-4-chloro-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
5-[(2E)-2-Benzylidenehydrazino]-4-chloro-2-phenylpyridazin-3(2H)-one
5-[(2E)-2-Benzylidenhydrazino]-4-chlor-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
Benzaldehyde, 1-[2-(5-chloro-1,6-dihydro-6-oxo-1-phenyl-4-pyridazinyl)hydrazone] [ACD/Index Name]
5-(2-benzylidenehydrazinyl)-4-chloro-2-phenylpyridazin-3(2h)-one
5-[((1E)-2-phenyl-1-azavinyl)amino]-4-chloro-2-phenyl-2-hydropyridazin-3-one
5-[(2E)-2-benzylidenehydrazinyl]-4-chloro-2-phenylpyridazin-3(2H)-one
5-[(2E)-2-BENZYLIDENEHYDRAZINYL]-4-CHLORO-2-PHENYLPYRIDAZIN-3-ONE
59026-57-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 450.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.0±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 91.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 117.05
ACD/KOC (pH 5.5): 1052.31
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 117.05
ACD/KOC (pH 7.4): 1052.35
Polar Surface Area: 57 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 252.2±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-010  (Modified Grain method)
    Subcooled liquid VP: 6.67E-008 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):  35.61
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.840E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7377
   Biowin2 (Non-Linear Model)     :   0.5355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1681
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3760
 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):  8.89E-006 Pa (6.67E-008 mm Hg)
  Log Koa (Koawin est  ): 13.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  2.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7735 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.763E+004
      Log Koc:  4.678 

 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 = 1.456 (BCF = 28.6)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.483E+008  hours   (3.118E+007 days)
    Half-Life from Model Lake : 8.163E+009  hours   (3.401E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00021         2.84         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement