ChemSpider 2D Image | Chloridazon | C10H8ClN3O

Chloridazon

  • Molecular FormulaC10H8ClN3O
  • Average mass221.643 Da
  • Monoisotopic mass221.035583 Da
  • ChemSpider ID14790

More details:



Featured data source



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

1698-60-8 [RN]
216-920-2 [EINECS]
26X5RK7X7W
3(2H)-Pyridazinone, 5-amino-4-chloro-2-phenyl- [ACD/Index Name]
5-Amino-4-chlor-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
5-Amino-4-chlor-2-phenylpyridazin-3(2H)-on
5-Amino-4-chloro-2-phenyl-2H-pyridazin-3-one
5-Amino-4-chloro-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
5-Amino-4-chloro-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
5-amino-4-chloro-2-phenylpyridazin-3(2H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45385_RIEDEL [DBID]
A1991/0083720 [DBID]
AE-641/00784061 [DBID]
BAS 00531766 [DBID]
BAS 1191611 [DBID]
BAS 13033 [DBID]
BRN 0397241 [DBID]
Caswell No. 714C [DBID]
CCRIS 4693 [DBID]
ChemDiv2_002162 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09701]
    • Safety:

      20/21/22 Novochemy [NC-09701]
      20/21/36/37/39 Novochemy [NC-09701]
      GHS07; GHS09 Novochemy [NC-09701]
      H304; H332; H403 Novochemy [NC-09701]
      IRRITANT Matrix Scientific 063962
      P309+P311; P211; P242 Novochemy [NC-09701]
      R22 Novochemy [NC-09701]
      Warning Novochemy [NC-09701]
    • Chemical Class:

      A pyridazinone that is pyridazin-3(2<element>H</element>)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. ChEBI CHEBI:81838
  • Gas Chromatography
    • Retention Index (Kovats):

      2015 (estimated with error: 89) NIST Spectra mainlib_245204, replib_53632, replib_99713, replib_244264
    • Retention Index (Normal Alkane):

      2317.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 1698608; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2352.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 1698608; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      2349.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 1698608; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri
      2353.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 1698608; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 312.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.6±30.7 °C
Index of Refraction: 1.668
Molar Refractivity: 57.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 74.97
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 74.97
Polar Surface Area: 59 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 155.4±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) =  0.76
    Log Kow (Exper. database match) =  1.14
       Exper. Ref:  Braumann,T & Grimme,LH (1981)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-007  (Modified Grain method)
    MP  (exp database):  205 deg C
    VP  (exp database):  4.50E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 2.71E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3585
       log Kow used: 1.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33811 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.33E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (exp database)
  Log Kaw used:  -7.866  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8126
   Biowin2 (Non-Linear Model)     :   0.7145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7792
 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):  0.00361 Pa (2.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00083 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0291 
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2075 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.192 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.1
      Log Koc:  2.432 

 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 = 0.178 (BCF = 1.506)
       log Kow used: 1.14 (expkow database)

 Volatilization from Water:
    Henry LC:  3.33E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.618E+006  hours   (1.091E+005 days)
    Half-Life from Model Lake : 2.856E+007  hours   (1.19E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00481         6.15         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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