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2-[7-(1,3-Benzothiazol-2-yl)-4-imino-5,6-dimethyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylethanamine
Cc1c(n(c2c1c(=N)n(cn2)CCN(C)C)c3nc4ccccc4s3)C
InChI=1S/C19H22N6S/c1-12-13(2)25(19-22-14-7-5-6-8-15(14)26-19)18-16(12)17(20)24(11-21-18)10-9-23(3)4/h5-8,11,20H,9-10H2,1-4H3
KLHNZGBTXUEHHF-UHFFFAOYSA-N
CSID:21356344, http://www.chemspider.com/Chemical-Structure.21356344.html (accessed 03:54, Jun 10, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.06 (Adapted Stein & Brown method) Melting Pt (deg C): 227.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-011 (Modified Grain method) Subcooled liquid VP: 4.45E-009 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): 108.2 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 540.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.346E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -19.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4772 Biowin2 (Non-Linear Model) : 0.0368 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9848 (months ) Biowin4 (Primary Survey Model) : 2.8939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2351 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4317 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): 5.93E-007 Pa (4.45E-009 mm Hg) Log Koa (Koawin est ): 20.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06 Octanol/air (Koa) model: 2.31E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 386.3723 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.932 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.223E+006 Log Koc: 6.508 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 = 0.795 (BCF = 6.234) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 2.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.959E+017 hours (2.066E+016 days) Half-Life from Model Lake : 5.41E+018 hours (2.254E+017 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 5.03e-012 0.664 1000 Water 24.5 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.84e+003 hr
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