Try beta.chemspider
- 3 of 7 defined stereocentres
(3R,4aR,8aR)-2-(Adamantan-1-ylcarbonyl)-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide
CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C(=O)C34CC5CC(C3)CC(C5)C4
InChI=1S/C25H40N2O2/c1-24(2,3)26-22(28)21-11-19-6-4-5-7-20(19)15-27(21)23(29)25-12-16-8-17(13-25)10-18(9-16)14-25/h16-21H,4-15H2,1-3H3,(H,26,28)/t16?,17?,18?,19-,20+,21-,25?/m1/s1
UCSJJQOXQUDCQH-YJFBYJGHSA-N
CSID:2028686, http://www.chemspider.com/Chemical-Structure.2028686.html (accessed 01:45, Jul 4, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.08 (Adapted Stein & Brown method) Melting Pt (deg C): 228.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-011 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 0.1433 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.939E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -7.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6093 Biowin2 (Non-Linear Model) : 0.3222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7812 (months ) Biowin4 (Primary Survey Model) : 3.3737 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2214 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4103 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): 4.97E-007 Pa (3.73E-009 mm Hg) Log Koa (Koawin est ): 12.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03 Octanol/air (Koa) model: 0.343 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.9129 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.415E+005 Log Koc: 5.925 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 = 3.201 (BCF = 1587) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.689E+005 hours (2.37E+004 days) Half-Life from Model Lake : 6.206E+006 hours (2.586E+005 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.0535 3.25 1000 Water 7.99 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 28.4 1.3e+004 0 Persistence Time: 2.43e+003 hr
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