ChemSpider 2D Image | 4-Bromo-5-[(2Z)-2-(4-isopropylbenzylidene)hydrazino]-3(2H)-pyridazinone | C14H15BrN4O

4-Bromo-5-[(2Z)-2-(4-isopropylbenzylidene)hydrazino]-3(2H)-pyridazinone

  • Molecular FormulaC14H15BrN4O
  • Average mass335.199 Da
  • Monoisotopic mass334.042908 Da
  • ChemSpider ID12251905

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Brom-5-[(2Z)-2-(4-isopropylbenzyliden)hydrazino]-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-Bromo-5-[(2Z)-2-(4-isopropylbenzylidene)hydrazino]-3(2H)-pyridazinone [ACD/IUPAC Name]
4-Bromo-5-[(2Z)-2-(4-isopropylbenzylidène)hydrazino]-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-Bromo-5-[(2Z)-2-(4-isopropylbenzylidene)hydrazino]pyridazin-3(2H)-one
Benzaldehyde, 4-(1-methylethyl)-, 1-[2-(5-bromo-1,6-dihydro-6-oxo-4-pyridazinyl)hydrazone] [ACD/Index Name]
(Z)-4-bromo-5-(2-(4-isopropylbenzylidene)hydrazinyl)pyridazin-3(2H)-one
496037-00-4 [RN]
5-({(1Z)-2-[4-(methylethyl)phenyl]-1-azavinyl}amino)-4-bromo-2-hydropyridazin-3-one
5-bromo-4-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 82.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.18
ACD/KOC (pH 5.5): 471.95
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.94
ACD/KOC (pH 7.4): 468.96
Polar Surface Area: 66 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 227.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  214.6
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10069 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 :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5965
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1617
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6455
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  2.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2273 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.018E+004
      Log Koc:  4.779 

 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 = 0.697 (BCF = 4.977)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.243E+009  hours   (3.018E+008 days)
    Half-Life from Model Lake : 7.901E+010  hours   (3.292E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.000166        2.93         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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