Try beta.chemspider
N-(3,4-Dichlorophenyl)-1,3,5-triazine-2,4-diamine
c1cc(c(cc1Nc2ncnc(n2)N)Cl)Cl
InChI=1S/C9H7Cl2N5/c10-6-2-1-5(3-7(6)11)15-9-14-4-13-8(12)16-9/h1-4H,(H3,12,13,14,15,16)
CCDBTJZGUUILTG-UHFFFAOYSA-N
CSID:2012202, http://www.chemspider.com/Chemical-Structure.2012202.html (accessed 04:29, Apr 26, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.62 (Adapted Stein & Brown method) Melting Pt (deg C): 160.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.38E-007 (Modified Grain method) Subcooled liquid VP: 1.57E-005 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): 41.86 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.136E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -8.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1972 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7043 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2031 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9841 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): 0.00209 Pa (1.57E-005 mm Hg) Log Koa (Koawin est ): 11.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00143 Octanol/air (Koa) model: 0.0561 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0492 Mackay model : 0.103 Octanol/air (Koa) model: 0.818 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.5036 E-12 cm3/molecule-sec Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.208 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.076 (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 = 1.431 (BCF = 26.97) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.62E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.784E+006 hours (2.41E+005 days) Half-Life from Model Lake : 6.309E+007 hours (2.629E+006 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.000336 8.41 1000 Water 5.87 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.265 3.89e+004 0 Persistence Time: 6.95e+003 hr
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