ChemSpider 2D Image | 4-Bromo-5-[(2E)-2-(3-cyclohexen-1-ylmethylene)hydrazino]-2-phenyl-3(2H)-pyridazinone | C17H17BrN4O

4-Bromo-5-[(2E)-2-(3-cyclohexen-1-ylmethylene)hydrazino]-2-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC17H17BrN4O
  • Average mass373.247 Da
  • Monoisotopic mass372.058563 Da
  • ChemSpider ID12269104

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Cyclohexene-1-carboxaldehyde, 1-[2-(5-bromo-1,6-dihydro-6-oxo-1-phenyl-4-pyridazinyl)hydrazone] [ACD/Index Name]
4-Brom-5-[(2E)-2-(3-cyclohexen-1-ylmethylen)hydrazino]-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-Bromo-5-[(2E)-2-(3-cyclohexen-1-ylmethylene)hydrazino]-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
4-Bromo-5-[(2E)-2-(3-cyclohexén-1-ylméthylène)hydrazino]-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-Bromo-5-[(2E)-2-(cyclohex-3-en-1-ylmethylene)hydrazino]-2-phenylpyridazin-3(2H)-one
(E)-4-bromo-5-(2-(cyclohex-3-en-1-ylmethylene)hydrazinyl)-2-phenylpyridazin-3(2H)-one
496778-42-8 [RN]
4-bromo-5-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]-2-phenylpyridazin-3-one
5-[((1E)-2-cyclohex-3-enyl-1-azavinyl)amino]-4-bromo-2-phenyl-2-hydropyridazin-3-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 463.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.8±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.25
ACD/KOC (pH 5.5): 766.86
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.31
ACD/KOC (pH 7.4): 767.45
Polar Surface Area: 57 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 255.5±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-010  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  4.247
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.96 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 :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6518
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2147
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3422
 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):  4.33E-006 Pa (3.25E-008 mm Hg)
  Log Koa (Koawin est  ): 12.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  2.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4695 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.159250 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.364 Hrs
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.852E+004
      Log Koc:  4.895 

 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 = 2.025 (BCF = 106)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+008  hours   (4.576E+006 days)
    Half-Life from Model Lake : 1.198E+009  hours   (4.992E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00272         0.76         1000       
   Water     12.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.961           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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