ChemSpider 2D Image | 2949607 | C10H13Cl2FN2O2S2

2949607

  • Molecular FormulaC10H13Cl2FN2O2S2
  • Average mass347.257 Da
  • Monoisotopic mass345.977936 Da
  • ChemSpider ID12364

More details:






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

Tolyfluanid
1,1-Dichloro-N-((dimethylamino)sulfonyl)-1-fluoro-N-(4-methylphenyl)methanesulfenamide (9CI)
1,1-Dichloro-N-[(dimethylamino)sulfonyl]-1-fluoro-N-(4-methylphenyl)methanesulfenamide
211-986-9 [EINECS]
2949607
731-27-1 [RN]
Diamide N-{[dichloro(fluoro)méthyl]sulfanyl}-N',N'-diméthyl-N-(4-méthylphényl)sulfurique [French] [ACD/IUPAC Name]
Methanesulfenamide, 1,1-dichloro-N-[(dimethylamino)sulfonyl]-1-fluoro-N-(4-methylphenyl)- [ACD/Index Name]
MFCD00055477
N-{[Dichlor(fluor)methyl]sulfanyl}-N',N'-dimethyl-N-(4-methylphenyl)schwefeldiamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

382277YXSG [DBID]
45690_RIEDEL [DBID]
AI3-27470 [DBID]
BAY 49854 [DBID]
BAY 5212 [DBID]
Bayer 49854 [DBID]
BRN 2949607 [DBID]
HSDB 6739 [DBID]
PS2060_SUPELCO [DBID]
UNII:382277YXSG [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Danger Biosynth W-109599
      GHS06; GHS08; GHS09 Biosynth W-109599
      H315; H317; H319; H330; H335; H372; H400 Biosynth W-109599
      P260; P273; P280; P284; P305+P351+P338; P310 Biosynth W-109599
    • Chemical Class:

      A member of the class of sulfamides that is dichlofluanid in which the hydrogen at the <ital>para</ital> position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. ChEBI CHEBI:75182
      A member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 ; and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75182
  • Gas Chromatography
    • Retention Index (Kovats):

      2165 (estimated with error: 89) NIST Spectra mainlib_245275, replib_378677, replib_290016, replib_318690
      2016 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 731271; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      2073 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 731271; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2013.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 731271; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2037.4 (Program type: Complex; Column... (show more) class: 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; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 731271; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      2031.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 731271; Active phase: OV-101; Data type: Normal alkane RI; Authors: McMahon, B.M.; Burke, J.A., Expanding and tracking the capabilities of pesticide multiresidue methodology used in the food and drug administration's pesticide monitoring programs, J. Ass. Offic. Anal. Chem, 70(6), 1987, 1072-1081.) NIST Spectra nist ri
      2016.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 731271; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2049.2 (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: 731271; 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
      2046.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 80 0C (1 min) ^ 15 0C/min -> 190 0C (3 min) ^ 3 0C/min -> 280 0C (5 min); CAS no: 731271; Active phase: RTX-5; Data type: Normal alkane RI; Authors: Lentza-Rizos, Ch.; Avramides, E.J., Short communication. Inclusion of the fungicide chlozolinate in a multiresidue method, J. Chromatogr. A, 858, 1999, 123-131.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 366.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 175.1±30.7 °C
Index of Refraction: 1.607
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.00
ACD/KOC (pH 5.5): 2426.18
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.00
ACD/KOC (pH 7.4): 2426.18
Polar Surface Area: 74 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 54.8±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) =  3.27
    Log Kow (Exper. database match) =  3.90
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-006  (Modified Grain method)
    MP  (exp database):  96 deg C
    VP  (exp database):  1.50E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 7.56E-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):  3.006
       log Kow used: 3.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.9 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.989 mg/L
    Wat Sol (Exper. database match) =  0.90
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.61E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (exp database)
  Log Kaw used:  -4.507  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2302
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7985  (months      )
   Biowin4 (Primary Survey Model) :   2.9235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1586
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4401
 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):  0.00101 Pa (7.56E-006 mm Hg)
  Log Koa (Koawin est  ): 8.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  6.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0971 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.00499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8865 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1728
      Log Koc:  3.238 

 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 = 2.303 (BCF = 200.9)
       log Kow used: 3.90 (expkow database)

 Volatilization from Water:
    Henry LC:  7.61E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1436  hours   (59.82 days)
    Half-Life from Model Lake : 1.582E+004  hours   (659 days)

 Removal In Wastewater Treatment:
    Total removal:              25.74  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           14.4         1000       
   Water     13.1            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  3.08            1.3e+004     0          
     Persistence Time: 1.73e+003 hr




                    

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