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2-(Adamantan-1-yl)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
c1ccc(c(c1)c2nc3cc(ccc3o2)NC(=O)CC45CC6CC(C4)CC(C6)C5)Cl
InChI=1S/C25H25ClN2O2/c26-20-4-2-1-3-19(20)24-28-21-10-18(5-6-22(21)30-24)27-23(29)14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,27,29)
VREMPXGYBNTDNF-UHFFFAOYSA-N
CSID:2563569, http://www.chemspider.com/Chemical-Structure.2563569.html (accessed 18:00, Jun 7, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.59 (Adapted Stein & Brown method) Melting Pt (deg C): 255.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-013 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.003595 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010851 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.377E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -11.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3909 Biowin2 (Non-Linear Model) : 0.0177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7960 (months ) Biowin4 (Primary Survey Model) : 3.1271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0771 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7120 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): 1.53E-008 Pa (1.15E-010 mm Hg) Log Koa (Koawin est ): 18.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 196 Octanol/air (Koa) model: 5.68E+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 = 35.9041 E-12 cm3/molecule-sec Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.575 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 : 3.539E+007 Log Koc: 7.549 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 = 4.530 (BCF = 3.385e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 6.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.842E+010 hours (7.677E+008 days) Half-Life from Model Lake : 2.01E+011 hours (8.374E+009 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00191 7.15 1000 Water 1.39 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 55.3 1.3e+004 0 Persistence Time: 5.97e+003 hr
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