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ChemSpider 2D Image | Dichlobenil | C7H3Cl2N

Dichlobenil

  • Molecular FormulaC7H3Cl2N
  • Average mass172.011 Da
  • Monoisotopic mass170.964249 Da
  • ChemSpider ID2923

More details:



Featured data source



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

1194-65-6 [RN]
14199-15-6 [RN]
2,6-Dichlorbenzonitril [German] [ACD/IUPAC Name]
2,6-Dichlorobenzonitrile [ACD/IUPAC Name]
2,6-Dichlorobenzonitrile [French] [ACD/IUPAC Name]
2,6-Dichlorocyanobenzene
2,6-Dichlorophenyl cyanide
629-11-8 [RN]
Benzonitrile, 2,6-dichloro- [ACD/Index Name]
More...

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

DI3500000 [DBID]
H 1313 [DBID]
Niagara 5996 [DBID] [Trade name]
. [DBID]
35380_FLUKA [DBID]
45431_RIEDEL [DBID]
AI3-26665 [DBID]
BRN 1909167 [DBID]
BSPBio_002355 [DBID]
C11040 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30108]
      white powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1701
      ORL-RAT LD50 2710 mg kg-1, SKN-RBT LD50 1350 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-30108]
      20/21/36/37/39 Novochemy [NC-30108]
      21-51/53 Alfa Aesar A14986
      36/37-61 Alfa Aesar A14986
      9 Alfa Aesar A14986
      GHS07; GHS09 Biosynth Q-200961
      GHS07; GHS09 Novochemy [NC-30108]
      H304; H403 Novochemy [NC-30108]
      H312; H411 Biosynth Q-200961
      H312-H411 Alfa Aesar A14986
      Harmful SynQuest 3637-5-X8, 57420
      P273; P280 Biosynth Q-200961
      P280-P273-P312-P363-P322-P501a Alfa Aesar A14986
      P309+P311; P211; P242 Novochemy [NC-30108]
      R22 Novochemy [NC-30108]
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14986
      Warning Biosynth Q-200961
      Warning Novochemy [NC-30108]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A14986
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A14986
    • Chemical Class:

      A nitrile that is benzonitrile which is substituted by chlorines at positions 2 and 6. A cellulose synthesis inhibitor, it is used as a pre-emergent and early post-emergent herbicide. ChEBI CHEBI:943, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:943
    • Drug Status:

      agricultural use Microsource [00330036]
    • Compound Source:

      synthetic Microsource [00330036]
  • Gas Chromatography
    • Retention Index (Kovats):

      1318 (estimated with error: 89) NIST Spectra mainlib_231349, replib_6753, replib_52510
      1307 (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: 1194656; 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
      1345 (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: 1194656; 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
      1358 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 1194656; Active phase: DB-5; 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
    • Retention Index (Normal Alkane):

      1309.6 (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: 1194656; 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
      1284 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1194656; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      1318.7 (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: 1194656; 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
      1298.6 (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: 1194656; 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
      1312.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 1194656; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1334.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 1194656; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1345 (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 (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 1194656; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      1332.5 (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: 1194656; 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
      1314.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 1194656; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      1340.6 (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: 1194656; 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
      1335.6 (Program type: Complex; Column... (show more) class: Semi-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; hold at 150 0C for 1 min; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 23 min at 260 0C; CAS no: 1194656; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J.; Heberer, Th., Automated recognition of target compounds at low levels in environmental samples by means of capillary gas chromatography-mass spectrometry with dedicated mass spectral libraries and the macro program AUTARG. II. Application to pesticides in the groundwater samples, J. Chromatogr., 653, 1993, 55-62.) NIST Spectra nist ri
      1355.7 (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: 1194656; 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
      2084 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1194656; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) 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: 279.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 126.8±16.0 °C
Index of Refraction: 1.584
Molar Refractivity: 41.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.63
ACD/KOC (pH 5.5): 1030.20
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.63
ACD/KOC (pH 7.4): 1030.20
Polar Surface Area: 24 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 122.5±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) =  2.83
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000582  (Modified Grain method)
    MP  (exp database):  144.5 deg C
    BP  (exp database):  270 deg C
    VP  (exp database):  1.01E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0154 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):  149.4
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  21.2 mg/L (25 deg C)
        Exper. Ref:  USDA PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.996 mg/L
    Wat Sol (Exper. database match) =  21.20
       Exper. Ref:  USDA PESTICIDE PROP DATABASE

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-005  atm-m3/mole
   Group Method:   3.22E-005  atm-m3/mole
   Exper Database: 1.01E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.817E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -3.384  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6078
   Biowin2 (Non-Linear Model)     :   0.7648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.0924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 6.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  2.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1704 E-12 cm3/molecule-sec
      Half-Life =    62.780 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.3
      Log Koc:  2.429 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      77.37  hours   (3.224 days)
    Half-Life from Model Lake :        954  hours   (39.75 days)

 Removal In Wastewater Treatment:
    Total removal:               4.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.87  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            1.51e+003    1000       
   Water     20.3            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.265           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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