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ChemSpider 2D Image | dimethenamid | C12H18ClNO2S

dimethenamid

  • Molecular FormulaC12H18ClNO2S
  • Average mass275.795 Da
  • Monoisotopic mass275.074677 Da
  • ChemSpider ID82842

More details:



Featured data source



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

2-Chlor-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxy-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-Chlor-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxypropan-2-yl)acetamid
2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxy-2-propanyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,4-diméthyl-3-thiényl)-N-(1-méthoxy-2-propanyl)acétamide [French] [ACD/IUPAC Name]
2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxypropan-2-yl)acetamide
2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(2-methoxy-1-methylethyl)acetamide
2-Chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,4-dimethylthiophen-3-yl)-N-(2-methoxy-1-methylethyl)acetamide [ACD/IUPAC Name]
8504Z6C4XZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
2206H8556F [DBID]
46385_RIEDEL [DBID]
EPA Pesticide Chemical Code 129051 [DBID]
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3830
    • Chemical Class:

      An organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. ChEBI CHEBI:83638
  • Gas Chromatography
    • Retention Index (Kovats):

      1908 (estimated with error: 89) NIST Spectra mainlib_378532, replib_318727
    • Retention Index (Normal Alkane):

      1852.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 87674688; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      1875 (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: 87674688; 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
      1855.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 87674688; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      1863.8 (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: 87674688; 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: 1.2±0.1 g/cm3
Boiling Point: 382.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.4±27.9 °C
Index of Refraction: 1.552
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.70
ACD/KOC (pH 5.5): 511.28
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.70
ACD/KOC (pH 7.4): 511.30
Polar Surface Area: 58 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 230.7±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) =  2.57
    Log Kow (Exper. database match) =  2.15
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  127 @ 0.2 mm Hg deg C
    VP  (exp database):  2.75E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  247
       log Kow used: 2.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1200 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1902.2 mg/L
    Wat Sol (Exper. database match) =  1200.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.20E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (exp database)
  Log Kaw used:  -5.475  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4770
   Biowin2 (Non-Linear Model)     :   0.0875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1157
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 7.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.000827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3360 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.82
      Log Koc:  1.913 

 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 = 0.956 (BCF = 9.026)
       log Kow used: 2.15 (expkow database)

 Volatilization from Water:
    Henry LC:  8.2E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.186E+004  hours   (494.1 days)
    Half-Life from Model Lake : 1.295E+005  hours   (5396 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.15            4.91         1000       
   Water     25.3            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 1.28e+003 hr




                    

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