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Allyl[4-methoxy-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]cyanamide
COc1nc(nc(n1)N(CC=C)C#N)N2CCCC2
InChI=1S/C12H16N6O/c1-3-6-18(9-13)11-14-10(15-12(16-11)19-2)17-7-4-5-8-17/h3H,1,4-8H2,2H3
YXVGDBVQZRNXGQ-UHFFFAOYSA-N
CSID:623829, http://www.chemspider.com/Chemical-Structure.623829.html (accessed 19:51, Jul 6, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.29 (Adapted Stein & Brown method) Melting Pt (deg C): 164.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-007 (Modified Grain method) Subcooled liquid VP: 9.68E-006 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): 3.725 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.255E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -3.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5598 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0652 (months ) Biowin4 (Primary Survey Model) : 3.2038 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3123 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8932 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): 0.00129 Pa (9.68E-006 mm Hg) Log Koa (Koawin est ): 8.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00232 Octanol/air (Koa) model: 5.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0775 Mackay model : 0.157 Octanol/air (Koa) model: 0.0045 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4113 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.497 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 195 Log Koc: 2.290 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 = 2.357 (BCF = 227.5) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 2.61E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 363.6 hours (15.15 days) Half-Life from Model Lake : 4101 hours (170.9 days) Removal In Wastewater Treatment: Total removal: 50.19 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.64 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.104 4.1 1000 Water 12.1 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 9.21 1.3e+004 0 Persistence Time: 1.79e+003 hr
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