6,6-Dimethyl-1-{4-[(phenylsulfanyl)methyl]phenyl}-1,6-dihydro-1,3,5-triazine-2,4-diamine
CC1(N=C(N=C(N1c2ccc(cc2)CSc3ccccc3)N)N)C
InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-10-8-13(9-11-14)12-24-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
OBTLMBWEMHGRBX-UHFFFAOYSA-N
CSID:121029, http://www.chemspider.com/Chemical-Structure.121029.html (accessed 09:32, Mar 28, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.79 (Adapted Stein & Brown method) Melting Pt (deg C): 206.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-010 (Modified Grain method) Subcooled liquid VP: 5.91E-008 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): 41.1 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.694E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -13.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5301 Biowin2 (Non-Linear Model) : 0.1499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2589 (weeks-months) Biowin4 (Primary Survey Model) : 3.2094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2111 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3053 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): 7.88E-006 Pa (5.91E-008 mm Hg) Log Koa (Koawin est ): 15.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.381 Octanol/air (Koa) model: 1.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.7405 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.755E+005 Log Koc: 5.440 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 = 1.321 (BCF = 20.95) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.308E+011 hours (2.628E+010 days) Half-Life from Model Lake : 6.882E+012 hours (2.867E+011 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 2.96e-007 1.07 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.69e+003 hr
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