ChemSpider 2D Image | Terbumeton | C10H19N5O

Terbumeton

  • Molecular FormulaC10H19N5O
  • Average mass225.291 Da
  • Monoisotopic mass225.158966 Da
  • ChemSpider ID33617

More details:

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

(4E)-4-(Ethylimino)-6-methoxy-N-(2-methyl-2-propanyl)-1,4-dihydro-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
(4E)-4-(Ethylimino)-6-methoxy-N-(2-methyl-2-propanyl)-1,4-dihydro-1,3,5-triazin-2-amine [ACD/IUPAC Name]
(4E)-4-(Éthylimino)-6-méthoxy-N-(2-méthyl-2-propanyl)-1,4-dihydro-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
1,3,5-Triazin-2-amine, N-(1,1-dimethylethyl)-4-(ethylimino)-1,4-dihydro-6-methoxy-, (4E)- [ACD/Index Name]
1,3,5-Triazine-2,4-diamine, N2-(1,1-dimethylethyl)-N4-ethyl-6-methoxy- [ACD/Index Name]
251-637-8 [EINECS]
33693-04-8 [RN]
8Q68893703
MFCD00055297
N2-(tert-Butyl)-N4-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

520400 [DBID]
45676_RIEDEL [DBID]
A 2591 [DBID]
BRN 0520400 [DBID]
GS 14259 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A diamino-1,3,5-triazine that is <element>N</element>-<ital>tert</ital>-butyl-<element>N</element>'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. ChEBI CHEBI:81947
  • Gas Chromatography

    • Retention Index (Kovats):

      1787 (estimated with error: 89) NIST Spectra mainlib_245291, replib_141634, replib_287746
      2570 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.4 m; Column type: Packed; Start T: 215 C; CAS no: 33693048; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Pacakova, V.; Nemec, I., Gas chromatographic, spectrophotometric and electrochemical behaviour of subsitituted s-triazines, J. Chromatogr., 148, 1978, 273-281., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 215 C; CAS no: 33693048; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Leclercq, P.A.; Pacakova, V., Gas Chromatography and Mass Spectrometry of Bis(alkylamino)-s-triazines, J. Chromatogr., 178, 1979, 193-207.) NIST Spectra nist ri
      2598 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.3 m; Column type: Packed; Start T: 190 C; CAS no: 33693048; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Matisova, E.; Krupcik, J.; Liska, O.; Szentivanyi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 169, 1979, 261-269.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1749.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 80 0C; 80-140 at 5 drg/min; hold 140 0C for 10 min; 140-250 0C at 5 deg/min hold 150 0C for 15 min; CAS no: 33693048; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Perez, R.A.; Miguel, E.; Tadeo, J.L., Multiresidue herbicide analysis in soil samples by means of extraction in small columns and gas chromatography with nitrogen-phosphorus and mass spectrometric detection, J. Chromatogr. A, 823, 1998, 17-24.) NIST Spectra nist ri
      1734.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 210 C; CAS no: 33693048; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Pardue, J.R., Multiresidue method for the chromatographic determination of triazine herbicides and their metabolites in raw agricultural products, J. AOAC Int., 78(3), 1995, 856-862.) NIST Spectra nist ri
      1739.1 (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: 33693048; 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
      1714.8 (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: 50 K/min; Start T: 50 C; End T: 320 C; End time: 1 min; Start time: 0.5 min; CAS no: 33693048; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vreuls, R.J.J.; Dalluge, J.; Brinkman, U.A.Th., Gas chromatography-time-of-flight mass spectrometry for sensitive determination of organic microcontaminants, J. Microcolumn Sep., 11(9), 1999, 663-675.) NIST Spectra nist ri
      1738.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 33693048; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 359.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 170.9±23.2 °C
Index of Refraction: 1.569
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 71.37
ACD/KOC (pH 5.5): 688.49
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.03
ACD/KOC (pH 7.4): 878.13
Polar Surface Area: 72 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 198.1±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) =  3.60
    Log Kow (Exper. database match) =  3.10
       Exper. Ref:  Finizio,A et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-005  (Modified Grain method)
    MP  (exp database):  123.5 deg C
    VP  (exp database):  2.00E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.88E-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):  72.64
       log Kow used: 3.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  130 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.39 mg/L
    Wat Sol (Exper. database match) =  130.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.56E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.983E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (exp database)
  Log Kaw used:  -6.729  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1303
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9153  (months      )
   Biowin4 (Primary Survey Model) :   3.1721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3259
 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):  0.00251 Pa (1.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0414 
       Mackay model           :  0.0874 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5332 E-12 cm3/molecule-sec
      Half-Life =     1.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.5
      Log Koc:  2.160 

 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 = 1.367 (BCF = 23.28)
       log Kow used: 3.10 (expkow database)

 Volatilization from Water:
    Henry LC:  4.56E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.927E+005  hours   (8030 days)
    Half-Life from Model Lake : 2.103E+006  hours   (8.761E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0219          24.4         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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