ChemSpider 2D Image | anilazine | C9H5Cl3N4

anilazine

  • Molecular FormulaC9H5Cl3N4
  • Average mass275.522 Da
  • Monoisotopic mass273.957977 Da
  • ChemSpider ID7260

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Featured data source



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

1,3,5-Triazin-2-amine, 4,6-dichloro-N-(2-chlorophenyl)- [ACD/Index Name]
101-05-3 [RN]
202-910-5 [EINECS]
4,6-Dichlor-N-(2-chlorphenyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4,6-Dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4,6-Dichloro-N-(2-chlorophényl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
anilazine [BSI] [ISO]
T6N CN ENJ BMR BG& DG FG [WLN]
(4,6-dichloro(1,3,5-triazin-2-yl))(2-chlorophenyl)amine
(o-Chloroanilino)dichloro-s-triazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45325_RIEDEL [DBID]
AI3-26058 [DBID]
AIDS123970 [DBID]
AIDS-123970 [DBID]
B 622 [DBID]
B-622 [DBID]
BRN 0223133 [DBID]
Caswell No. 302 [DBID]
CCRIS 43 [DBID]
ENT 26, 058 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white to light brown crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oils and alkalies.May corrode some types of metal and alloy. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2700 mg kg-1, ORL-MUS LD50 6020 mg kg-1, IPR-RAT LD50 25 mg kg-1, IPR-MUS LD50 50 mg kg-1, ORL-RBT LD50 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Wear gloves ifin frequent contact with the solid or a suspension or solution of it. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      2087 (estimated with error: 89) NIST Spectra mainlib_52488, replib_53698, replib_125529
      2010 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 101053; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1978 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 101053; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      2009.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 101053; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri
      2029.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 101053; Active phase: OV-101; Data type: Normal alkane RI; Authors: McMahon, B.M.; Burke, J.A., Expanding and tracking the capabilities of pesticide multiresidue methodology used in the food and drug administration's pesticide monitoring programs, J. Ass. Offic. Anal. Chem, 70(6), 1987, 1072-1081.) NIST Spectra nist ri
      2009.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 101053; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 101053; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2020.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 101053; 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
      2037 (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: 101053; 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
      2033.7 (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: 101053; 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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 460.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.2±29.3 °C
Index of Refraction: 1.680
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.66
ACD/KOC (pH 5.5): 2042.67
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 295.66
ACD/KOC (pH 7.4): 2042.69
Polar Surface Area: 51 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 171.0±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) =  3.64
    Log Kow (Exper. database match) =  3.88
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-006  (Modified Grain method)
    MP  (exp database):  160 deg C
    VP  (exp database):  6.20E-09 mm Hg at 20 deg C
    Subcooled liquid VP: 1.34E-007 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):  8.257
       log Kow used: 3.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7982 mg/L
    Wat Sol (Exper. database match) =  8.00
       Exper. Ref:  WAUCHOPE,RD ET AL (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.81E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (exp database)
  Log Kaw used:  -7.940  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1551
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5897  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0970
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1085
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 11.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8107 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1448
      Log Koc:  3.161 

 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 = 1.968 (BCF = 92.81)
       log Kow used: 3.88 (expkow database)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.459E+006  hours   (1.441E+005 days)
    Half-Life from Model Lake : 3.773E+007  hours   (1.572E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000485        6            1000       
   Water     4.2             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.31            3.89e+004    0          
     Persistence Time: 7.96e+003 hr




                    

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