ChemSpider 2D Image | 2-(3,6-Dichloro-4-pyridazinyl)-2-methylpropyl chloroacetate | C10H11Cl3N2O2

2-(3,6-Dichloro-4-pyridazinyl)-2-methylpropyl chloroacetate

  • Molecular FormulaC10H11Cl3N2O2
  • Average mass297.565 Da
  • Monoisotopic mass295.988617 Da
  • ChemSpider ID156864

More details:

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

2-(3,6-Dichlor-4-pyridazinyl)-2-methylpropyl-chloracetat [German] [ACD/IUPAC Name]
2-(3,6-Dichloro-4-pyridazinyl)-2-methylpropyl chloroacetate [ACD/IUPAC Name]
Acetic acid, 2-chloro-, 2-(3,6-dichloro-4-pyridazinyl)-2-methylpropyl ester [ACD/Index Name]
Chloroacétate de 2-(3,6-dichloro-4-pyridazinyl)-2-méthylpropyle [French] [ACD/IUPAC Name]
(2-(3,6-Dichloropyridazin-4-yl)-2-methylpropyl) 2-chloroacetate
124420-28-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 417.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.5±27.3 °C
Index of Refraction: 1.533
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.29
ACD/KOC (pH 5.5): 558.34
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.29
ACD/KOC (pH 7.4): 558.34
Polar Surface Area: 52 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 214.4±3.0 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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  39.65
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.022 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -3.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1199
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8833  (months      )
   Biowin4 (Primary Survey Model) :   3.0626  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3595
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3481
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 6.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  3.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6975 E-12 cm3/molecule-sec
      Half-Life =     6.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.7
      Log Koc:  2.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.928E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.740  days   
  Kb Half-Life at pH 7:      27.402  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.559 (BCF = 36.19)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.02  hours   (3.168 days)
    Half-Life from Model Lake :        974  hours   (40.58 days)

 Removal In Wastewater Treatment:
    Total removal:               5.84  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.00  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            151          1000       
   Water     15.1            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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