ChemSpider 2D Image | SIMETON | C8H15N5O

SIMETON

  • Molecular FormulaC8H15N5O
  • Average mass197.238 Da
  • Monoisotopic mass197.127655 Da
  • ChemSpider ID12133

More details:

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

(2Z,4E)-N,N'-Diethyl-6-methoxy-1,3,5-triazin-2,4(1H,3H)-diimin [German] [ACD/IUPAC Name]
(2Z,4E)-N,N'-Diethyl-6-methoxy-1,3,5-triazine-2,4(1H,3H)-diimine [ACD/IUPAC Name]
(2Z,4E)-N,N'-Diéthyl-6-méthoxy-1,3,5-triazine-2,4(1H,3H)-diimine [French] [ACD/IUPAC Name]
1,3,5-Triazine-2,4-diamine, N2,N4-diethyl-6-methoxy- [ACD/Index Name]
11608 [Beilstein]
2,4-bis(ethylamino)-6-methoxy-s-triazine
211-601-4 [EINECS]
673-04-1 [RN]
Ethanamine, N,N'-(6-methoxy-1,3,5-triazine-2,4(1H,3H)-diylidene)bis- [ACD/Index Name]
MFCD01311011 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

387DQL493M [DBID]
G 30044 [DBID]
NSC 163050 [DBID]
UNII-387DQL493M [DBID]
AI3-60367 [DBID]
BRN 0011608 [DBID]
c0259 [DBID]
Caswell No. 094A [DBID]
CHEBI:30264 [DBID]
EPA Pesticide Chemical Code 294200 [DBID]
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  • Miscellaneous

    • Chemical Class:

      A methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. ChEBI CHEBI:30264
  • Gas Chromatography

    • Retention Index (Kovats):

      1673 (estimated with error: 89) NIST Spectra mainlib_27276, replib_117217
      2680 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.4 m; Column type: Packed; Start T: 215 C; CAS no: 673041; 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: 673041; 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
      2714 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.3 m; Column type: Packed; Start T: 190 C; CAS no: 673041; 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):

      1682.6 (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: 673041; 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
      1688 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.1 m; Column type: Packed; Heat rate: 6 K/min; Start T: 190 C; End T: 240 C; End time: 8 min; Start time: 3 min; CAS no: 673041; Active phase: OV-1; Carrier gas: He; Substrate: Gas-Chrom Q (100-120 mesh); Data type: Normal alkane RI; Authors: Bailey, R.; LeBel, G.; Lawrence, J.F., Gas-Liquid Chromatography of Triazine Herbicides as Heptafluorobutyryl Derivatives and Some Applications to Analysis in Foods, J. Chromatogr., 161, 1978, 251-257.) NIST Spectra nist ri
      1701.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100-150 0C at 30 deg/min; hold at 150 0C for 1 min; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 23 min at 260 0C; CAS no: 673041; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J.; Heberer, Th., Automated recognition of target compounds at low levels in environmental samples by means of capillary gas chromatography-mass spectrometry with dedicated mass spectral libraries and the macro program AUTARG. II. Application to pesticides in the groundwater samples, J. Chromatogr., 653, 1993, 55-62.) 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: 346.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.5±23.2 °C
Index of Refraction: 1.590
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 25.36
ACD/KOC (pH 5.5): 335.75
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.91
ACD/KOC (pH 7.4): 396.05
Polar Surface Area: 72 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 165.0±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    VP  (exp database):  2.40E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 1.89E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  210
       log Kow used: 2.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3200 mg/L (20 deg C)
        Exper. Ref:  BAILEY,GW ET AL. (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  685 mg/L
    Wat Sol (Exper. database match) =  3200.00
       Exper. Ref:  BAILEY,GW ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.95E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -8.098  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3276
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1894  (months      )
   Biowin4 (Primary Survey Model) :   3.3660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1935
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8848 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.49
      Log Koc:  1.816 

 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 = 1.083 (BCF = 12.12)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.217E+006  hours   (1.757E+005 days)
    Half-Life from Model Lake :   4.6E+007  hours   (1.917E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.00105         13.6         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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