ChemSpider 2D Image | Chlorothalonil | C8Cl4N2

Chlorothalonil

  • Molecular FormulaC8Cl4N2
  • Average mass265.911 Da
  • Monoisotopic mass263.881561 Da
  • ChemSpider ID13861400

More details:

Featured data source
The Merck Index Online

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

1,3-Benzenedicarbonitrile, 2,4,5,6-tetrachloro- [ACD/Index Name]
1897-45-6 [RN]
1978326 [Beilstein]
2,4,5,6-Tetrachlorisophthalonitril [German] [ACD/IUPAC Name]
2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
2,4,5,6-Tétrachloroisophtalonitrile [French] [ACD/IUPAC Name]
2,4,5,6-Tetrachloroisophthalonitrile [ACD/IUPAC Name]
2,4-Dicyanotetrachlorobenzene
200-835-2 [EINECS]
217-588-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36791_RIEDEL [DBID]
36981_RIEDEL [DBID]
AI3-28721 [DBID]
Bravo 500 [DBID]
BRN 1978326 [DBID]
C11037 [DBID]
Caswell No. 215B [DBID]
CCRIS 150 [DBID]
DAC 2787 [DBID]
DivK1c_006920 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1700

    • Chemical Class:

      A dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. ChEBI CHEBI:3639
  • Gas Chromatography

    • Retention Index (Kovats):

      1956 (estimated with error: 89) NIST Spectra mainlib_231751, replib_125502, replib_290980, replib_318575, replib_320467, replib_378509, replib_320525
      1787 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 1897456; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      1795 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 1897456; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1776.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 1897456; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1808.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 1897456; Active phase: OV-101; Carrier gas: N2; Substrate: GAs Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Omura, M.; Hashimoto, K.; Ohta, K.; Iio, T.; Ueda, S.; Ando, K.; Fujiu, Y.; Hiraide, H., Effective application of the relative retention time diagram for gas chromatographic analysis of pesticides, J. Agric. Food Chem., 39(12), 1991, 2200-2205.) NIST Spectra nist ri
      1829 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 1897456; Active phase: Polydimethyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Hayakawa, S.; Niinomi, J.; Kato, S.; Kanamaru, T., Retention time and mass number of agrochemicals by capillary column GC/MS, Mie-ken Kankyo-Kagaku Senta-kenkyu-ho-koku (Report of the Environmental Science Institute of Mie Prefecture), , 1990, 53-56.) NIST Spectra nist ri
      1786.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 1897456; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      1779.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 1897456; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      1791.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min=>150C=> 3C/min =>200C =>8C/min=> 280C(10min); CAS no: 1897456; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Albero, B.; Sanchez-Brunete, C.; Tadeo, J.L., Analysis of pesticides in honey by solid-phase extraction and gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5828-5835.) NIST Spectra nist ri
      1800.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min)=> 25C/min =>150C=> 3C/min =>200C =>8C/min=>280C(10min); CAS no: 1897456; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Albero, B.; Tadeo, J.L., Multiresidue determination of pesticides in soil by gas chromatography-mass spectrometry detection, J. Agric. Food Chem., 52, 2004, 1445-1451.) NIST Spectra nist ri
      1809.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 1897456; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      1807.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 110C(1min) =>20C/min=> 230C=>15C/min =>280C (5min); CAS no: 1897456; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Miguel, E.; Tadeo, J.L., Multiresidue analysis of fungicides in soil by sonication-assisted extraction in small columns and gas chromatography, J. Chromatogr. A, 976, 2002, 319-327.) NIST Spectra nist ri
      1817.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 275 0C (25 min); CAS no: 1897456; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lehotay, S.J., Analysis of pesticide residues in mixed fruit and vegetable extracts by direct sample introduction/gas chromatography/tandem mass spectrometry, J. AOAC Int., 83(3), 2000, 680-697.) NIST Spectra nist ri
      1810 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75C =>10C/min =>200C(2min)=5C/min =>250C=> 10C/min =>290C (6.5min); CAS no: 1897456; Active phase: NB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Sasano, R.; Hamada, T.; Kurano, M.; Furuno, M., On-line coupling of solid-phase extraction to gas chromatography with fast solvent vaporization and concentration in an open injector liner. Analysis of pesticides in aqueous samples, J. Chromatogr. A, 896, 2000, 41-49.) NIST Spectra nist ri
      1810.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 1897456; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1813.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 1897456; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326.) NIST Spectra nist ri
      1812.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 1897456; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1807 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 190 0C (14 min) ^ 20 0C/min -> 230 0C (7 min) ^ 20 0C/min -> 250 0C (5 min); CAS no: 1897456; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Sannino, A.; Bandini, M.; Bolzoni, L., Multiresidue determination of 19 fungicides in processed fruits and vegetables by capillary gas chromatography after gel permeation chromatography, J. AOAC Int., 82(5), 1999, 1229-1238.) NIST Spectra nist ri
      1785.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 1897456; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri
      1773 (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: 1897456; 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
      1804.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 75 0C (0.67 min) ^ 10 0C/min -> 140 0C ^ 5 0C/min -> 250 0C (1 min) ^ 20 0C/min -> 320 0C (5 min); CAS no: 1897456; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Olson, N.L.; Carrell, R.; Cummings, R.; Rieck, R.; Reimer, S., Atomic emission detection for gas chromatographic analysis of nitrogen-containing herbicides in water, J. AOAC Int., 78(6), 1995, 1464-1473.) NIST Spectra nist ri
      1800.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 1897456; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri
      1804.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 1897456; 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
      1809 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 1897456; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 350.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 153.8±20.7 °C
Index of Refraction: 1.633
Molar Refractivity: 55.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.56
ACD/KOC (pH 5.5): 1187.40
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.56
ACD/KOC (pH 7.4): 1187.40
Polar Surface Area: 48 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 154.6±5.0 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) =  3.66
    Log Kow (Exper. database match) =  3.05
       Exper. Ref:  Krawchuk,BP & Webster,GRB (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-007  (Modified Grain method)
    MP  (exp database):  250 deg C
    BP  (exp database):  350 deg C
    VP  (exp database):  5.70E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 9.58E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.01
       log Kow used: 3.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.6 mg/L (25 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67934 mg/L
    Wat Sol (Exper. database match) =  0.60
       Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
   Exper Database: 2.00E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (exp database)
  Log Kaw used:  -4.087  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5053
   Biowin2 (Non-Linear Model)     :   0.6127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6204  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6723  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0890
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7730
 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):  0.0128 Pa (9.58E-005 mm Hg)
  Log Koa (Koawin est  ): 7.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  3.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00841 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.000269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0062 E-12 cm3/molecule-sec
      Half-Life =  1731.094 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2392
      Log Koc:  3.379 

 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 = 1.648 (BCF = 44.51)
       log Kow used: 3.05 (expkow database)

 Volatilization from Water:
    Henry LC:  2E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        479  hours   (19.96 days)
    Half-Life from Model Lake :       5363  hours   (223.4 days)

 Removal In Wastewater Treatment:
    Total removal:               6.24  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.498           4.15e+004    1000       
   Water     8.29            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.265           3.89e+004    0          
     Persistence Time: 4.56e+003 hr

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