Try beta.chemspider
N-(4-Methoxyphenyl)-3-(4-methylphenyl)-1-adamantanecarboxamide
Cc1ccc(cc1)C23CC4CC(C2)CC(C4)(C3)C(=O)Nc5ccc(cc5)OC
InChI=1S/C25H29NO2/c1-17-3-5-20(6-4-17)24-12-18-11-19(13-24)15-25(14-18,16-24)23(27)26-21-7-9-22(28-2)10-8-21/h3-10,18-19H,11-16H2,1-2H3,(H,26,27)
KFVULQMXFMTEBH-UHFFFAOYSA-N
CSID:2113366, http://www.chemspider.com/Chemical-Structure.2113366.html (accessed 19:13, May 9, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.16 (Adapted Stein & Brown method) Melting Pt (deg C): 222.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-011 (Modified Grain method) Subcooled liquid VP: 7.97E-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): 0.01305 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.329E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -8.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5976 Biowin2 (Non-Linear Model) : 0.4370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7579 (months ) Biowin4 (Primary Survey Model) : 3.2131 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3029 Biowin6 (MITI Non-Linear Model): 0.0541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0782 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): 1.06E-006 Pa (7.97E-009 mm Hg) Log Koa (Koawin est ): 15.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82 Octanol/air (Koa) model: 497 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.2219 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.721E+005 Log Koc: 5.571 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 = 4.278 (BCF = 1.897e+004) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 3.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.178E+007 hours (1.324E+006 days) Half-Life from Model Lake : 3.467E+008 hours (1.445E+007 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.0106 5.94 1000 Water 1.69 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 55.3 1.3e+004 0 Persistence Time: 5.48e+003 hr
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