ChemSpider 2D Image | Butylate | C11H23NOS

Butylate

  • Molecular FormulaC11H23NOS
  • Average mass217.371 Da
  • Monoisotopic mass217.150040 Da
  • ChemSpider ID15357

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

2008-41-5 [RN]
217-916-3 [EINECS]
3U78PG73G7
Butylat
Butylate [BSI] [ISO]
Carbamothioic acid, N,N-bis(2-methylpropyl)-, S-ethyl ester [ACD/Index Name]
Diisobutylcarbamothioate de S-éthyle [French] [ACD/IUPAC Name]
Diisobutylthiocarbamate de S-éthyle
EZ7525000
MFCD00055338
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1770420 [DBID]
45363_RIEDEL [DBID]
AI3-52053 [DBID]
BRN 1770420 [DBID]
C14323 [DBID]
Caswell No. 434A [DBID]
EPA Pesticide Chemical Code 041405 [DBID]
HSDB 1714 [DBID]
R 1910 [DBID]
R-1910 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Ether; Lachrymator; Synthetic Compound Toxin, Toxin-Target Database T3D4481
  • Gas Chromatography
    • Retention Index (Kovats):

      1411 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 2008415; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      1438 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 2008415; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra mainlib_53808, replib_27046, replib_378499, replib_318666, nist ri
    • Retention Index (Normal Alkane):

      1405.9 (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: 2008415; 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
      1459.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 2008415; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1438.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 2008415; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      1418.9 (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: 2008415; 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
      1414.8 (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: 2008415; 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
      1407.9 (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: 2008415; 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
      1418.8 (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: 2008415; 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
      1426.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 275 C; End time: 3 min; Start time: 5 min; CAS no: 2008415; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1419.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 2008415; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri
      1419.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 75 0C (0.67 min) ^ 10 0C/min -> 140 0C ^ 5 0C/min -> 250 0C (1 min) ^ 20 0C/min -> 320 0C (5 min); CAS no: 2008415; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Olson, N.L.; Carrell, R.; Cummings, R.; Rieck, R.; Reimer, S., Atomic emission detection for gas chromatographic analysis of nitrogen-containing herbicides in water, J. AOAC Int., 78(6), 1995, 1464-1473.) NIST Spectra nist ri
      1416.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; Start time: 1 min; CAS no: 2008415; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Giang, B.Y., In empirical study of the gas chromatographic elution behavior of twenty one alkyl-substituted thiocarbamates, J. Hi. Res. Chromatogr., 15, 1992, 43-45.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 280.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.3±22.6 °C
Index of Refraction: 1.476
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 456.20
ACD/KOC (pH 5.5): 2786.28
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 456.20
ACD/KOC (pH 7.4): 2786.28
Polar Surface Area: 46 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 229.2±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) =  3.85
    Log Kow (Exper. database match) =  4.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.002  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  138 @ 21 mm Hg deg C
    VP  (exp database):  1.30E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.15
       log Kow used: 4.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  45 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.058 mg/L
    Wat Sol (Exper. database match) =  45.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.45E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.636E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (exp database)
  Log Kaw used:  -2.462  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7236
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0709
   Biowin6 (MITI Non-Linear Model):   0.1048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1845
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 6.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  8.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7585 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  616
      Log Koc:  2.790 

 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 = 2.496 (BCF = 313)
       log Kow used: 4.15 (expkow database)

 Volatilization from Water:
    Henry LC:  8.45E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      11.72  hours
    Half-Life from Model Lake :      251.5  hours   (10.48 days)

 Removal In Wastewater Treatment:
    Total removal:              39.40  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.43  percent
    Total to Air:                2.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.434           8.34         1000       
   Water     13.2            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  4.42            8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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