ChemSpider 2D Image | Propyl Ethyl-n-butylthiolcarbamate | C10H21NOS

Propyl Ethyl-n-butylthiolcarbamate

  • Molecular FormulaC10H21NOS
  • Average mass203.345 Da
  • Monoisotopic mass203.134384 Da
  • ChemSpider ID13579

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Propyl Ethyl-n-butylthiolcarbamate
1114-71-2 [RN]
1933846
214-215-4 [EINECS]
Butyl(éthyl)carbamothioate de S-propyle [French] [ACD/IUPAC Name]
Butyl(éthyl)thiocarbamate de S-propyle
Carbamothioic acid, butylethyl-, S-propyl ester (9CI)
Carbamothioic acid, N-butyl-N-ethyl-, S-propyl ester [ACD/Index Name]
EZ0400000
MFCD00078726
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 2061 [DBID]
36188_RIEDEL [DBID]
AI3-52052 [DBID]
BRN 1933846 [DBID]
Caswell No. 710 [DBID]
EPA Pesticide Chemical Code 041403 [DBID]
HSDB 856 [DBID]
R-2061 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Ether; Carbamate; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D0993
  • Gas Chromatography
    • Retention Index (Kovats):

      1467 (estimated with error: 89) NIST Spectra mainlib_125554, replib_60226, replib_378616
      1446 (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: 1114712; 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
      1472 (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: 1114712; 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 nist ri
    • Retention Index (Normal Alkane):

      1481.9 (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: 1114712; 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
      1454 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 1114712; 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
      1471.7 (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: 1114712; 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
      1450.7 (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: 1114712; 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
      1454.4 (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: 1114712; 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
      1458.1 (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: 1114712; 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
      1450.3 (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: 1114712; 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
      1448.3 (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: 1114712; 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
      1453.8 (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: 1114712; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 272.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.8±22.6 °C
Index of Refraction: 1.479
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.38
ACD/KOC (pH 5.5): 1941.35
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.38
ACD/KOC (pH 7.4): 1941.35
Polar Surface Area: 46 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 211.9±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) =  3.51
    Log Kow (Exper. database match) =  3.83
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.326  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  142 @ 20 mm Hg deg C
    VP  (exp database):  8.85E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.55
       log Kow used: 3.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  USDA PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.59 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  USDA PESTICIDE PROP DATABASE

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.37E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (exp database)
  Log Kaw used:  -2.014  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8387
   Biowin2 (Non-Linear Model)     :   0.9514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0014  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3614
   Biowin6 (MITI Non-Linear Model):   0.4279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4356
 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):  11.8 Pa (0.0885 mm Hg)
  Log Koa (Koawin est  ): 5.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-007 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.18E-006 
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3623 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475.3
      Log Koc:  2.677 

 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 = 2.249 (BCF = 177.5)
       log Kow used: 3.83 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000237 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.978  hours
    Half-Life from Model Lake :      173.9  hours   (7.245 days)

 Removal In Wastewater Treatment:
    Total removal:              29.85  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.75  percent
    Total to Air:                7.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            8.74         1000       
   Water     18.6            360          1000       
   Soil      78.6            720          1000       
   Sediment  1.65            3.24e+003    0          
     Persistence Time: 432 hr




                    

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