ChemSpider 2D Image | FC5250000 | C11H15NO4S

FC5250000

  • Molecular FormulaC11H15NO4S
  • Average mass257.306 Da
  • Monoisotopic mass257.072174 Da
  • ChemSpider ID15729

More details:

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

2179-25-1 [RN]
3,5-Dimethyl-4-(methylsulfonyl)phenyl methylcarbamate [ACD/IUPAC Name]
3,5-Dimethyl-4-(methylsulfonyl)phenyl-methylcarbamat [ACD/IUPAC Name]
3,5-Dimethyl-4-(methylsulfonyl)phenyl-methylcarbamat [German] [ACD/IUPAC Name]
FC5250000
Mercaptodimethursulfon
methiocarb sulfone
Méthylcarbamate de 3,5-diméthyl-4-(méthylsulfonyl)phényle [ACD/IUPAC Name]
Méthylcarbamate de 3,5-diméthyl-4-(méthylsulfonyl)phényle [French] [ACD/IUPAC Name]
MFCD00144741
More...

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

2291460 [DBID]
U9FTK96C2O [DBID]
45729_RIEDEL [DBID]
AI3-25825 [DBID]
BAY 41790 [DBID]
BRN 2291460 [DBID]
ENT 25825 [DBID]
MET543A_SUPELCO [DBID]
UNII:U9FTK96C2O [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0982
  • Gas Chromatography

    • Retention Index (Kovats):

      2105 (estimated with error: 89) NIST Spectra mainlib_289973, replib_60530

    • Retention Index (Normal Alkane):

      1886.9 (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: 2179251; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 422.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.5±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 64.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.56
ACD/KOC (pH 5.5): 133.73
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.56
ACD/KOC (pH 7.4): 133.72
Polar Surface Area: 81 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 210.2±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-006  (Modified Grain method)
    Subcooled liquid VP: 3.42E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4156
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -9.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8139
   Biowin2 (Non-Linear Model)     :   0.8203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2575
 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):  0.00456 Pa (3.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000658 
       Octanol/air (Koa) model:  0.00458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0232 
       Mackay model           :  0.05 
       Octanol/air (Koa) model:  0.268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9829 E-12 cm3/molecule-sec
      Half-Life =     1.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.13
      Log Koc:  1.625 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.423E+002  L/mol-sec
  Kb Half-Life at pH 8:      47.681  minutes
  Kb Half-Life at pH 7:       7.947  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+008  hours   (4.319E+006 days)
    Half-Life from Model Lake : 1.131E+009  hours   (4.712E+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       0.000123        32.2         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement