anilazine C9H5Cl3N4 structure

C9H5Cl3N4 structure
Molecular Formula C9H5Cl3N4
Average mass 275.522 Da
Density 1.6±0.1 g/cm3
Boiling Point 460.4±47.0 °C at 760 mmHg
Flash Point 232.2±29.3 °C
Molar Refractivity 64.6±0.3 cm3
Polarizability 25.6±0.5 10-24cm3
Surface Tension 67.8±3.0 dyne/cm
Molar Volume 171.0±3.0 cm3
  • 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      white to light brown crystals or powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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IPR-RAT LD50 25 mg kg-1, IPR-MUS LD50 50 mg kg-1, ORL-RBT LD50 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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




 

Click to predict properties on the Chemicalize site