ChemSpider 2D Image | ACETOCHLOR | C14H20ClNO2

ACETOCHLOR

  • Molecular FormulaC14H20ClNO2
  • Average mass269.767 Da
  • Monoisotopic mass269.118256 Da
  • ChemSpider ID1911

More details:



Featured data source



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

251-899-3 [EINECS]
2-Chlor-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide [ACD/IUPAC Name]
2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide
2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(éthoxyméthyl)-N-(2-éthyl-6-méthylphényl)acétamide [French] [ACD/IUPAC Name]
34256-82-1 [RN]
8L08WMO94K
Acetamide, 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MON-097 [DBID]
33379_RIEDEL [DBID]
BRN 2859702 [DBID]
C043377 [DBID]
C10925 [DBID]
Caswell No. 003B [DBID]
CCRIS 7709 [DBID]
CHEBI:2394 [DBID]
DivK1c_006722 [DBID]
EPA Pesticide Chemical Code 121601 [DBID]
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  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid amide that is <element>N</element>-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. ChEBI CHEBI:2394
    • Drug Status:

      agricultural use Microsource [00330089]
    • Compound Source:

      synthetic Microsource [00330089]
  • Gas Chromatography
    • Retention Index (Kovats):

      2019 (estimated with error: 89) NIST Spectra mainlib_291852, replib_378479, replib_366427
    • Retention Index (Normal Alkane):

      1852 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 34256821; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ostroukhova, O.K.; Dolzhenko, V.I., Optimum analytical parameters for chromatographic characterization of pesticides, J. Anal. Chem. USSR (Engl. Transl.), 57(1), 2002, 35-39, In original 43-48.) NIST Spectra nist ri
      1875 (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: 5 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 34256821; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Grung, M.; Lichtenthaler, R.; Ahel, M.; Tollefsen, K.-E.; Langford, K.; Thomas, K.V., Effects-directed analysis of organic toxicants in wastewater effluent from Zagreb, Croatia, Chemosphere, 67, 2007, 108-120.) NIST Spectra nist ri
      1882 (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) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 34256821; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1868.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 34256821; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.5±27.9 °C
Index of Refraction: 1.539
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.75
ACD/KOC (pH 5.5): 1004.90
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.76
ACD/KOC (pH 7.4): 1004.96
Polar Surface Area: 30 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 240.9±3.0 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) =  3.37
    Log Kow (Exper. database match) =  3.03
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    MP  (exp database):  < 0 deg C
    BP  (exp database):  162 @ 7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  47.36
       log Kow used: 3.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  223 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.62 mg/L
    Wat Sol (Exper. database match) =  223.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (exp database)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4799
   Biowin2 (Non-Linear Model)     :   0.0946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2172  (months      )
   Biowin4 (Primary Survey Model) :   3.4165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1982
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8647
 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):  0.00373 Pa (2.8E-005 mm Hg)
  Log Koa (Koawin est  ): 9.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000804 
       Octanol/air (Koa) model:  0.000288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0282 
       Mackay model           :  0.0604 
       Octanol/air (Koa) model:  0.0226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5801 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.4
      Log Koc:  2.246 

 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 = 1.633 (BCF = 42.96)
       log Kow used: 3.03 (expkow database)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.312E+004  hours   (1797 days)
    Half-Life from Model Lake : 4.706E+005  hours   (1.961E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0645          5.18         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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