ChemSpider 2D Image | metazachlor | C14H16ClN3O

metazachlor

  • Molecular FormulaC14H16ClN3O
  • Average mass277.749 Da
  • Monoisotopic mass277.098175 Da
  • ChemSpider ID44885

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266-583-0 [EINECS]
2-Chlor-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,6-diméthylphényl)-N-(1H-pyrazol-1-ylméthyl)acétamide [French] [ACD/IUPAC Name]
2-Chloro-N-(pyrazol-1-ylmethyl)acet-2',6'-xylidide
67129-08-2 [RN]
AB5442000
Acetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)- [ACD/Index Name]
metazachlor [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TPY2K437O4 [DBID]
BRN 0621550 [DBID]
C10948 [DBID]
UNII:TPY2K437O4 [DBID]
UNII-TPY2K437O4 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1<element>H</element>-pyrazol-1-ylmethyl) group at the nitrogen atom. ChEBI CHEBI:6798
  • Gas Chromatography
    • Retention Index (Kovats):

      2239 (estimated with error: 89) NIST Spectra mainlib_125602, replib_290135, replib_334625
    • Retention Index (Normal Alkane):

      2043 (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: 67129082; 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
      2035.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 2.5 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1 min) ^ 15 0C/min -> 180 0C (4 min) ^ 5 0C/min -> 205 0C ^ 20 0C/min -> 295 0C (5 min); overall run time is 27.5 min; CAS no: 67129082; Active phase: HP-5; Carrier gas: He; Phase thickness: 2.5 um; Data type: Normal alkane RI; Authors: Johnson, P.D.; Rimmer, D.A.; Brown, R.H., Adaptation and application of a multi-residue method for the determination of a range of pesticides, including phenoxy acid herbicides in vegetation, ased on high-resolution gel permeation chromatographic clean-up and gas chromatographic analysis with mass-selective detection, J. Chromatogr. A, 765, 1997, 3-11.) NIST Spectra nist ri
      2049.9 (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: 67129082; 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
    • Retention Index (Linear):

      2039 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 67129082; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      2046 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 67129082; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 439.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.4±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 78.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.78
ACD/KOC (pH 5.5): 413.83
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.78
ACD/KOC (pH 7.4): 413.91
Polar Surface Area: 38 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 232.1±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) =  2.38
    Log Kow (Exper. database match) =  2.13
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    MP  (exp database):  85 deg C
    VP  (exp database):  6.97E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 2.73E-006 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):  250.4
       log Kow used: 2.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  430 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  671.07 mg/L
    Wat Sol (Exper. database match) =  430.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.67E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (exp database)
  Log Kaw used:  -7.635  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.7422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2083  (months      )
   Biowin4 (Primary Survey Model) :   3.4148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2446
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0106
 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):  0.000364 Pa (2.73E-006 mm Hg)
  Log Koa (Koawin est  ): 9.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00824 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0262 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  632
      Log Koc:  2.801 

 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 = 0.940 (BCF = 8.712)
       log Kow used: 2.13 (expkow database)

 Volatilization from Water:
    Henry LC:  5.67E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.721E+006  hours   (7.171E+004 days)
    Half-Life from Model Lake : 1.877E+007  hours   (7.823E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.00386         4.35         1000       
   Water     20.6            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  0.0964          1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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