ChemSpider 2D Image | Oxycarboxin | C12H13NO4S

Oxycarboxin

  • Molecular FormulaC12H13NO4S
  • Average mass267.301 Da
  • Monoisotopic mass267.056519 Da
  • ChemSpider ID20048

More details:






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

1,4-Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl-, 4,4-dioxide [ACD/Index Name]
1,4-Oxathiin-3-carboximidic acid, 5,6-dihydro-2-methyl-N-phenyl-, 4,4-dioxide [ACD/Index Name]
2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiine 4,4-Dioxide
226-066-2 [EINECS]
2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiin-3-carboxamid-4,4-dioxid [German] [ACD/IUPAC Name]
2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiin-3-carboximidsäure-4,4-dioxid [German] [ACD/IUPAC Name]
2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide 4,4-dioxide [ACD/IUPAC Name]
2-Méthyl-N-phényl-5,6-dihydro-1,4-oxathiine-3-carboxamide-4,4-dioxyde
2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboximidic acid 4,4-dioxide [ACD/IUPAC Name]
4,4-Dioxyde de 2-méthyl-N-phényl-5,6-dihydro-1,4-oxathiine-3-carboxamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36185_RIEDEL [DBID]
BRN 1432554 [DBID]
C10956 [DBID]
Caswell No. 627A [DBID]
EPA Pesticide Chemical Code 090202 [DBID]
F 461 [DBID]
HSDB 1747 [DBID]
Maybridge1_000120 [DBID]
MixCom1_000230 [DBID]
NSC 232673 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust d iseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. ChEBI CHEBI:7858
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2351.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 5259881; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      2378.6 (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: 5259881; 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
      2398.1 (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: 5259881; 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: 1.4±0.1 g/cm3
Boiling Point: 527.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.9±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 58.09
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 58.08
Polar Surface Area: 81 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 191.9±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) =  1.41
    Log Kow (Exper. database match) =  0.77
       Exper. Ref:  Tomlin,C (2003)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-008  (Modified Grain method)
    MP  (exp database):  120 deg C
    VP  (exp database):  4.20E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 3.65E-007 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):  370.2
       log Kow used: 0.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1400 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2559e+005 mg/L
    Wat Sol (Exper. database match) =  1400.00
       Exper. Ref:  TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.06E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.724E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (exp database)
  Log Kaw used:  -9.363  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6112
   Biowin2 (Non-Linear Model)     :   0.5681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1260
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5676
 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):  4.87E-005 Pa (3.65E-007 mm Hg)
  Log Koa (Koawin est  ): 10.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.00333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.69 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3500 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.89
      Log Koc:  1.299 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (expkow database)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  9.03E+007  hours   (3.763E+006 days)
    Half-Life from Model Lake : 9.851E+008  hours   (4.105E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000213        1.44         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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