ChemSpider 2D Image | MFCD00078645 | C5H8ClN5

MFCD00078645

  • Molecular FormulaC5H8ClN5
  • Average mass173.604 Da
  • Monoisotopic mass173.046829 Da
  • ChemSpider ID13278

More details:






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

(2Z)-6-Chlor-N2-ethyl-1,3,5-triazin-2,4(1H,3H)-diimin [German] [ACD/IUPAC Name]
(2Z)-6-Chloro-N2-ethyl-1,3,5-triazine-2,4(1H,3H)-diimine [ACD/IUPAC Name]
(2Z)-6-Chloro-N2-éthyl-1,3,5-triazine-2,4(1H,3H)-diimine [French] [ACD/IUPAC Name]
1,3,5-triazin-2-amine, 6-chloro-4-(ethylimino)-1,4-dihydro-
1,3,5-Triazine-2,4-diamine, 6-chloro-N2-ethyl- [ACD/Index Name]
1007-28-9 [RN]
200-659-6 [EINECS]
2-Amino-4-chloro-6-ethylamino-1,3,5-triazine
6-Chlor-N-ethyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-chloro-4-(ethylimino)-1,4-dihydro-1,3,5-triazin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E8EGZ3S34H [DBID]
. [DBID]
36628_RIEDEL [DBID]
36654_RIEDEL [DBID]
c0166 [DBID]
C06556 [DBID]
Caswell No. 033F [DBID]
CCRIS 3557 [DBID]
G 28279 [DBID]
G-28279 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3787
    • Chemical Class:

      A diamino-1,3,5-triazine that is <element>N</element>-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. ChEBI CHEBI:27399
  • Gas Chromatography
    • Retention Index (Kovats):

      1565 (estimated with error: 89) NIST Spectra mainlib_6921, replib_290047
    • Retention Index (Lee):

      280.28 (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: 50 C; End T: 300 C; Start time: 4 min; CAS no: 1007289; Active phase: Durabond-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pereira, W.E.; Rostad, C.E.; Leiker, T.J., Determination of trace levels of herbicides and their degradation products in surface and ground waters by gas chromatography/ion trap mass spectrometry, Anal. Chim. Acta, 228, 1990, 69-75.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1623.4 (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: 1007289; 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
      1613.7 (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: 1007289; 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
      1630.2 (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: 1007289; 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
      1630.3 (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: 1007289; 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
      1647.2 (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: 1007289; 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
      1654 (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: 50 C; End T: 300 C; Start time: 4 min; CAS no: 1007289; Active phase: Durabond-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pereira, W.E.; Rostad, C.E.; Leiker, T.J., Determination of trace levels of herbicides and their degradation products in surface and ground waters by gas chromatography/ion trap mass spectrometry, Anal. Chim. Acta, 228, 1990, 69-75.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 397.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.3±23.2 °C
Index of Refraction: 1.657
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 112.12
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 115.82
Polar Surface Area: 77 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 119.3±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) =  1.36
    Log Kow (Exper. database match) =  1.15
       Exper. Ref:  Finizio,A et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000211  (Modified Grain method)
    Subcooled liquid VP: 0.00153 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6160
       log Kow used: 1.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  670 mg/L (22 deg C)
        Exper. Ref:  MILLS,MS & THURMAN,EM (1994A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  536.99 mg/L
    Wat Sol (Exper. database match) =  670.00
       Exper. Ref:  MILLS,MS & THURMAN,EM (1994A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.825E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (exp database)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0245
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0932  (months      )
   Biowin4 (Primary Survey Model) :   3.1576  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2537
 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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 8.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  7.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.00582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9710 E-12 cm3/molecule-sec
      Half-Life =     1.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.66
      Log Koc:  1.746 

 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 = -0.135 (BCF = 0.7337)
       log Kow used: 1.15 (expkow database)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.65E+005  hours   (2.771E+004 days)
    Half-Life from Model Lake : 7.255E+006  hours   (3.023E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0118          28.6         1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr




                    

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