- 2 of 4 defined stereocentres
1-[(5R,7S)-3-(4-Methylphenyl)adamantan-1-yl]methanamine
Cc1ccc(cc1)C23C[C@@H]4C[C@H](C2)CC(C4)(C3)CN
InChI=1S/C18H25N/c1-13-2-4-16(5-3-13)18-9-14-6-15(10-18)8-17(7-14,11-18)12-19/h2-5,14-15H,6-12,19H2,1H3/t14-,15+,17?,18?
DSNJWBWIHZBKBY-BXXOZEPKSA-N
CSID:1152550, http://www.chemspider.com/Chemical-Structure.1152550.html (accessed 10:37, Apr 20, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.88 (Adapted Stein & Brown method) Melting Pt (deg C): 125.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-005 (Modified Grain method) Subcooled liquid VP: 0.000148 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): 9.223 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-007 atm-m3/mole Group Method: 7.56E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.320E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -4.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4666 Biowin2 (Non-Linear Model) : 0.0849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1601 (months ) Biowin4 (Primary Survey Model) : 3.1471 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3878 Biowin6 (MITI Non-Linear Model): 0.1238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0238 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): 0.0197 Pa (0.000148 mm Hg) Log Koa (Koawin est ): 9.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000152 Octanol/air (Koa) model: 0.000841 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00546 Mackay model : 0.012 Octanol/air (Koa) model: 0.0631 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6251 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.26E+005 Log Koc: 5.354 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 = 3.255 (BCF = 1801) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 7.56E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.238E+005 hours (5157 days) Half-Life from Model Lake : 1.35E+006 hours (5.626E+004 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.0213 4.79 1000 Water 6.14 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 25.4 1.3e+004 0 Persistence Time: 3.25e+003 hr
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