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N-(4-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3-benzothiazol-2-amine
Cc1c2c(nc(n1)Nc3nc4ccccc4s3)CCC2
InChI=1S/C15H14N4S/c1-9-10-5-4-7-11(10)17-14(16-9)19-15-18-12-6-2-3-8-13(12)20-15/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,18,19)
JIZLZFHLXYDEJX-UHFFFAOYSA-N
CSID:701329, http://www.chemspider.com/Chemical-Structure.701329.html (accessed 14:49, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.01 (Adapted Stein & Brown method) Melting Pt (deg C): 183.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-008 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.7684 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.117E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -8.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5434 Biowin2 (Non-Linear Model) : 0.2357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2157 (months ) Biowin4 (Primary Survey Model) : 3.1264 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3029 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5588 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): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 13.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 5.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 339.1351 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.708 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.226E+004 Log Koc: 4.088 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 = 3.182 (BCF = 1521) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.944E+006 hours (3.727E+005 days) Half-Life from Model Lake : 9.757E+007 hours (4.065E+006 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.000826 0.757 1000 Water 6.14 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 20.4 1.3e+004 0 Persistence Time: 3.45e+003 hr
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