Try beta.chemspider
6-Chloro-1,3,5-triazine-2,4-diamine
c1(nc(nc(n1)Cl)N)N
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
FVFVNNKYKYZTJU-UHFFFAOYSA-N
CSID:17781, http://www.chemspider.com/Chemical-Structure.17781.html (accessed 08:25, Apr 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.68 (Adapted Stein & Brown method) Melting Pt (deg C): 112.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000245 (Modified Grain method) Subcooled liquid VP: 0.00178 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): 4.202e+004 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 600 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3248.7 mg/L Wat Sol (Exper. database match) = 600.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.117E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.32 (KowWin est) Log Kaw used: -7.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0379 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1552 (months ) Biowin4 (Primary Survey Model) : 3.1981 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0867 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2001 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): 0.237 Pa (0.00178 mm Hg) Log Koa (Koawin est ): 8.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-005 Octanol/air (Koa) model: 3.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000456 Mackay model : 0.00101 Octanol/air (Koa) model: 0.00252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1176 E-12 cm3/molecule-sec Half-Life = 90.989 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.79 Log Koc: 1.318 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 = 0.500 (BCF = 3.162) log Kow used: 0.32 (estimated) Volatilization from Water: Henry LC: 3.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.779E+006 hours (7.413E+004 days) Half-Life from Model Lake : 1.941E+007 hours (8.087E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00453 2.18e+003 1000 Water 48 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.2e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.68 (Adapted Stein & Brown method) Melting Pt (deg C): 112.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000245 (Modified Grain method) Subcooled liquid VP: 0.00178 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): 4.202e+004 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 600 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3248.7 mg/L Wat Sol (Exper. database match) = 600.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.117E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.32 (KowWin est) Log Kaw used: -7.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0379 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1552 (months ) Biowin4 (Primary Survey Model) : 3.1981 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0867 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2001 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): 0.237 Pa (0.00178 mm Hg) Log Koa (Koawin est ): 8.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-005 Octanol/air (Koa) model: 3.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000456 Mackay model : 0.00101 Octanol/air (Koa) model: 0.00252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1176 E-12 cm3/molecule-sec Half-Life = 90.989 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.79 Log Koc: 1.318 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 = 0.500 (BCF = 3.162) log Kow used: 0.32 (estimated) Volatilization from Water: Henry LC: 3.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.779E+006 hours (7.413E+004 days) Half-Life from Model Lake : 1.941E+007 hours (8.087E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00453 2.18e+003 1000 Water 48 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.2e+003 hr
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