ChemSpider 2D Image | Clofencet | C13H11ClN2O3

Clofencet

  • Molecular FormulaC13H11ClN2O3
  • Average mass278.691 Da
  • Monoisotopic mass278.045807 Da
  • ChemSpider ID110214

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129025-54-3 [RN]
2-(4-Chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylic acid
2-(4-Chlorophenyl)-3-ethyl-5-oxo-2,5-dihydro-4-pyridazinecarboxylic acid [ACD/IUPAC Name]
2-(4-Chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid
2-(4-Chlorphenyl)-3-ethyl-5-oxo-2,5-dihydro-4-pyridazincarbonsäure [German] [ACD/IUPAC Name]
4-Pyridazinecarboxylic acid, 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo- [ACD/Index Name]
Acide 2-(4-chlorophényl)-3-éthyl-5-oxo-2,5-dihydro-4-pyridazinecarboxylique [French] [ACD/IUPAC Name]
Clofencet
Q4N3YI429F
UNII:Q4N3YI429F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MON 21201 [DBID]
HSDB 7008 [DBID]
SC 1158 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A pyridazinone that is 1-(<ital>p</ital>-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and ethyl groups, respectively. It is used (particularly as the potassium sal t, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. ChEBI CHEBI:133104

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 443.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 221.9±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 17.12
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 200.7±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    MP  (exp database):  269 deg C
    Subcooled liquid VP: 1.36E-006 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):  915.3
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -9.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5120
   Biowin2 (Non-Linear Model)     :   0.0587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1672
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 11.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4915 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.93
      Log Koc:  1.531 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.642E+008  hours   (1.101E+007 days)
    Half-Life from Model Lake : 2.882E+009  hours   (1.201E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000369        6.74         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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