6-Chloro-N-cyclopropyl-N'-isopropyl-1,3,5-triazine-2,4-diamine
CC(C)Nc1nc(nc(n1)Cl)NC2CC2
InChI=1S/C9H14ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14,15)
OOHIAOSLOGDBCE-UHFFFAOYSA-N
CSID:23128, http://www.chemspider.com/Chemical-Structure.23128.html (accessed 00:41, Apr 20, 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) = 3.12 Log Kow (Exper. database match) = 3.06 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.63 (Adapted Stein & Brown method) Melting Pt (deg C): 127.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-005 (Modified Grain method) MP (exp database): 167 deg C VP (exp database): 3.00E-07 mm Hg at 25 deg C Subcooled liquid VP: 7.61E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 76.29 log Kow used: 3.06 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 69 mg/L (22 deg C) Exper. Ref: PLIMMER,JR (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.121 mg/L Wat Sol (Exper. database match) = 69.00 Exper. Ref: PLIMMER,JR (1980) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-009 atm-m3/mole Group Method: Incomplete Exper Database: 1.30E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.694E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (exp database) Log Kaw used: -7.275 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0012 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9736 (months ) Biowin4 (Primary Survey Model) : 3.0796 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1556 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7256 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): 0.00101 Pa (7.61E-006 mm Hg) Log Koa (Koawin est ): 10.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00296 Octanol/air (Koa) model: 0.00531 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0965 Mackay model : 0.191 Octanol/air (Koa) model: 0.298 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0965 E-12 cm3/molecule-sec Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.721 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.07 Log Koc: 1.940 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 = 1.336 (BCF = 21.69) log Kow used: 3.06 (expkow database) Volatilization from Water: Henry LC: 1.3E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.796E+005 hours (2.832E+004 days) Half-Life from Model Lake : 7.414E+006 hours (3.089E+005 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.00646 13.4 1000 Water 10.5 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.304 1.3e+004 0 Persistence Time: 2.67e+003 hr
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