Try beta.chemspider
N-(Adamantan-1-yl)-2-{[4-methyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CC(c1nnc(n1C)SCC(=O)NC23CC4CC(C2)CC(C4)C3)Oc5ccccc5
InChI=1S/C23H30N4O2S/c1-15(29-19-6-4-3-5-7-19)21-25-26-22(27(21)2)30-14-20(28)24-23-11-16-8-17(12-23)10-18(9-16)13-23/h3-7,15-18H,8-14H2,1-2H3,(H,24,28)
SLPHEYGUGHXNCM-UHFFFAOYSA-N
CSID:4998616, http://www.chemspider.com/Chemical-Structure.4998616.html (accessed 18:47, May 21, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.33 (Adapted Stein & Brown method) Melting Pt (deg C): 249.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-013 (Modified Grain method) Subcooled liquid VP: 2.7E-010 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): 0.2139 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.595E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -13.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8307 Biowin2 (Non-Linear Model) : 0.8773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9540 (months ) Biowin4 (Primary Survey Model) : 3.3663 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0698 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8488 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-008 Pa (2.7E-010 mm Hg) Log Koa (Koawin est ): 17.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83.3 Octanol/air (Koa) model: 1.28E+005 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 = 64.0137 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.005 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 : 1.133E+006 Log Koc: 6.054 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 = 2.898 (BCF = 790.4) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 2.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.497E+011 hours (2.29E+010 days) Half-Life from Model Lake : 5.996E+012 hours (2.498E+011 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 5.18e-005 4.01 1000 Water 7.26 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 10.6 1.3e+004 0 Persistence Time: 3.19e+003 hr
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