Try beta.chemspider
N-(Adamantan-1-ylcarbamoyl)-2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
Cc1cc(n2c(n1)nc(n2)SCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4)C
InChI=1S/C20H26N6O2S/c1-11-3-12(2)26-17(21-11)23-19(25-26)29-10-16(27)22-18(28)24-20-7-13-4-14(8-20)6-15(5-13)9-20/h3,13-15H,4-10H2,1-2H3,(H2,22,24,27,28)
XEWUBAHEDPJVRQ-UHFFFAOYSA-N
CSID:4068216, http://www.chemspider.com/Chemical-Structure.4068216.html (accessed 17:09, May 17, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.64 (Adapted Stein & Brown method) Melting Pt (deg C): 284.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-015 (Modified Grain method) Subcooled liquid VP: 2.7E-012 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): 1.293 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.506E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -16.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4756 Biowin2 (Non-Linear Model) : 0.0309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9213 (months ) Biowin4 (Primary Survey Model) : 2.9592 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1572 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9129 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): 3.6E-010 Pa (2.7E-012 mm Hg) Log Koa (Koawin est ): 20.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+003 Octanol/air (Koa) model: 8.91E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4124 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.012E+004 Log Koc: 4.479 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 = 2.261 (BCF = 182.5) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 4.77E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.499E+015 hours (1.041E+014 days) Half-Life from Model Lake : 2.726E+016 hours (1.136E+015 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 1.53e-006 7.68 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.9e+003 hr
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