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4-Methyl-N-[4-(3-phenyladamantan-1-yl)phenyl]benzamide
Cc1ccc(cc1)C(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)(C4)c6ccccc6
InChI=1S/C30H31NO/c1-21-7-9-24(10-8-21)28(32)31-27-13-11-26(12-14-27)30-18-22-15-23(19-30)17-29(16-22,20-30)25-5-3-2-4-6-25/h2-14,22-23H,15-20H2,1H3,(H,31,32)
IJOONULBHPPHJA-UHFFFAOYSA-N
CSID:3771404, http://www.chemspider.com/Chemical-Structure.3771404.html (accessed 01:02, Jul 6, 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) = 8.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.65 (Adapted Stein & Brown method) Melting Pt (deg C): 250.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-013 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 0.0001163 log Kow used: 8.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.893e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.701E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.53 (KowWin est) Log Kaw used: -8.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5719 Biowin2 (Non-Linear Model) : 0.2048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7362 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0744 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0113 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4356 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): 2.96E-008 Pa (2.22E-010 mm Hg) Log Koa (Koawin est ): 16.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 101 Octanol/air (Koa) model: 1.54E+004 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 = 39.6661 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.236 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 : 8.066E+006 Log Koc: 6.907 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 = 2.712 (BCF = 514.9) log Kow used: 8.53 (estimated) Volatilization from Water: Henry LC: 1.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.107E+006 hours (3.795E+005 days) Half-Life from Model Lake : 9.935E+007 hours (4.14E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0192 6.47 1000 Water 0.707 4.32e+003 1000 Soil 43 8.64e+003 1000 Sediment 56.3 3.89e+004 0 Persistence Time: 1.16e+004 hr
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