ChemSpider 2D Image | clomazone | C12H14ClNO2

clomazone

  • Molecular FormulaC12H14ClNO2
  • Average mass239.698 Da
  • Monoisotopic mass239.071304 Da
  • ChemSpider ID49469

More details:

Featured data source
The Merck Index Online

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

2-(2-Chlorbenzyl)-4,4-dimethyl-1,2-oxazolidin-3-on [German] [ACD/IUPAC Name]
2-(2-Chlorobenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one [ACD/IUPAC Name]
2-(2-Chlorobenzyl)-4,4-diméthyl-1,2-oxazolidin-3-one [French] [ACD/IUPAC Name]
2-(2-Chlorobenzyl)-4,4-dimethyl-3-isoxazolidinone
2-(2-Chlorobenzyl)-4,4-dimethylisoxazolidin-3-one [ACD/IUPAC Name]
2-[(2-Chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone
3-Isoxazolidinone, 2-[(2-chlorophenyl)methyl]-4,4-dimethyl- [ACD/Index Name]
570RAC03NF
7480026 [Beilstein]
81777-89-1 [RN]
More...

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

46120_RIEDEL [DBID]
C11095 [DBID]
EPA Pesticide Chemical Code 125401 [DBID]
FMC 57020 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1897 (estimated with error: 89) NIST Spectra mainlib_119010, replib_318628, replib_378514

    • Retention Index (Normal Alkane):

      1761 (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: 81777891; 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
      1741.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 81777891; 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
      1732.4 (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: 81777891; 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
      1733.8 (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: 81777891; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 317.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 145.9±28.4 °C
Index of Refraction: 1.551
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.87
ACD/KOC (pH 5.5): 460.26
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.87
ACD/KOC (pH 7.4): 460.26
Polar Surface Area: 30 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 196.0±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) =  2.86
    Log Kow (Exper. database match) =  2.50
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00701  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  25 deg C
    BP  (exp database):  275 deg C
    VP  (exp database):  1.44E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  197.5
       log Kow used: 2.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1100 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.18 mg/L
    Wat Sol (Exper. database match) =  1100.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.13E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (exp database)
  Log Kaw used:  -5.773  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2671
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0705
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5686
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 8.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  4.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.00367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9809 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4770
      Log Koc:  3.679 

 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 = 1.225 (BCF = 16.79)
       log Kow used: 2.50 (expkow database)

 Volatilization from Water:
    Henry LC:  4.13E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.195E+004  hours   (914.6 days)
    Half-Life from Model Lake : 2.396E+005  hours   (9983 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.204           11.7         1000       
   Water     18.9            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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