ChemSpider 2D Image | tebuthiuron | C9H16N4OS

tebuthiuron

  • Molecular FormulaC9H16N4OS
  • Average mass228.314 Da
  • Monoisotopic mass228.104477 Da
  • ChemSpider ID5190

More details:

Featured data source
The Merck Index Online

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

1-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylharnstoff [German]
1-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea [ACD/IUPAC Name]
1,3-Dimethyl-1-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
251-793-7 [EINECS]
34014-18-1 [RN]
527479 [Beilstein]
E5OX6GM11E
MFCD00078732 [MDL number]
N-(5-tert-Butyl-1,3,4-thiadiazol-2-yl)-N,N'-dimethylurea [ACD/IUPAC Name]
N-[5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethylurea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EL 103 [DBID]
45671_RIEDEL [DBID]
BRN 0527479 [DBID]
Caswell No. 366AA [DBID]
DivK1c_006522 [DBID]
EL-103 [DBID]
EPA Pesticide Chemical Code 105501 [DBID]
HSDB 6863 [DBID]
KBio1_001466 [DBID]
KBio2_002327 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Amine; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3928
  • Gas Chromatography

    • Retention Index (Kovats):

      1822 (estimated with error: 89) NIST Spectra mainlib_125526, replib_290088, replib_366525, replib_326297

    • 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: 34014181; 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
      1491.6 (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: 34014181; 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
      1518.9 (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: 34014181; 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
      1506.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 34014181; 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
      1501.1 (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: 34014181; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.25
ACD/KOC (pH 5.5): 209.15
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.26
ACD/KOC (pH 7.4): 209.24
Polar Surface Area: 86 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 192.5±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) =  1.78
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-007  (Modified Grain method)
    MP  (exp database):  163 dec deg C
    VP  (exp database):  2.00E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 4.63E-005 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):  919.9
       log Kow used: 1.79 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8538.1 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.20E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (exp database)
  Log Kaw used:  -8.309  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4549
   Biowin2 (Non-Linear Model)     :   0.1238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1026
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1040
 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):  0.00617 Pa (4.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000486 
       Octanol/air (Koa) model:  0.00308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  0.198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3170 E-12 cm3/molecule-sec
      Half-Life =     3.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.78
      Log Koc:  1.358 

 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 = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.372E+006  hours   (3.072E+005 days)
    Half-Life from Model Lake : 8.042E+007  hours   (3.351E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00135         77.4         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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