ChemSpider 2D Image | (4,5-Dibromo-6-oxo-1(6H)-pyridazinyl)methyl acetate | C7H6Br2N2O3

(4,5-Dibromo-6-oxo-1(6H)-pyridazinyl)methyl acetate

  • Molecular FormulaC7H6Br2N2O3
  • Average mass325.942 Da
  • Monoisotopic mass323.874512 Da
  • ChemSpider ID1216366

More details:

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

(4,5-Dibrom-6-oxo-1(6H)-pyridazinyl)methyl-acetat [German] [ACD/IUPAC Name]
(4,5-Dibromo-6-oxo-1(6H)-pyridazinyl)methyl acetate [ACD/IUPAC Name]
3(2H)-Pyridazinone, 2-[(acetyloxy)methyl]-4,5-dibromo- [ACD/Index Name]
Acétate de (4,5-dibromo-6-oxo-1(6H)-pyridazinyl)méthyle [French] [ACD/IUPAC Name]
(4,5-dibromo-6-oxo-1,6-dihydropyridazin-1-yl)methyl acetate
[4,5-dibromo-6-oxo-1(6H)-pyridazinyl]methyl acetate
231613-44-8 [RN]
MFCD03012927 [MDL number]

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

ZINC01386261 [DBID]

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

    Density: 2.1±0.1 g/cm3
    Boiling Point: 319.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 147.2±30.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 57.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 2.49
    ACD/KOC (pH 5.5): 66.90
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 2.49
    ACD/KOC (pH 7.4): 66.90
    Polar Surface Area: 59 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 157.6±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-007  (Modified Grain method)
    Subcooled liquid VP: 1.9E-005 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):  3747
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.272e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -8.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6742
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3420
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7120
 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):  0.00253 Pa (1.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.041 
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  0.0358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7118 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.992 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.022295 E-17 cm3/molecule-sec
      Half-Life =    51.402 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.58
      Log Koc:  1.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.876E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.038  days   
  Kb Half-Life at pH 7:      90.382  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+007  hours   (1.295E+006 days)
    Half-Life from Model Lake : 3.392E+008  hours   (1.413E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00049         9.9          1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

    Click to predict properties on the Chemicalize site


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