Try beta.chemspider
N-[4-(Benzyloxy)phenyl]-3,5,7-trimethyl-1-adamantanecarboxamide
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)Nc4ccc(cc4)OCc5ccccc5)C)C
InChI=1S/C27H33NO2/c1-24-14-25(2)16-26(3,15-24)19-27(17-24,18-25)23(29)28-21-9-11-22(12-10-21)30-13-20-7-5-4-6-8-20/h4-12H,13-19H2,1-3H3,(H,28,29)
DDZXYFPLCXSPSX-UHFFFAOYSA-N
CSID:3336167, http://www.chemspider.com/Chemical-Structure.3336167.html (accessed 15:48, Jun 16, 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) = 7.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.12 (Adapted Stein & Brown method) Melting Pt (deg C): 227.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-011 (Modified Grain method) Subcooled liquid VP: 4.19E-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): 0.001645 log Kow used: 7.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00044411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.039E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.32 (KowWin est) Log Kaw used: -8.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2898 Biowin2 (Non-Linear Model) : 0.0533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3685 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9392 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2417 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4975 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): 5.59E-007 Pa (4.19E-009 mm Hg) Log Koa (Koawin est ): 15.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37 Octanol/air (Koa) model: 1.66E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.9738 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.664E+005 Log Koc: 5.938 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 = 4.377 (BCF = 2.384e+004) log Kow used: 7.32 (estimated) Volatilization from Water: Henry LC: 7.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.554E+007 hours (6.474E+005 days) Half-Life from Model Lake : 1.695E+008 hours (7.062E+006 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.0105 6.42 1000 Water 0.69 4.32e+003 1000 Soil 47.8 8.64e+003 1000 Sediment 51.5 3.89e+004 0 Persistence Time: 1.28e+004 hr
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