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- 1 of 5 defined stereocentres
N-[(1S)-1-(Adamantan-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
O=C(N[C@@H](C)C13CC2CC(CC(C1)C2)C3)CCc4cc(OC)c(OC)c(OC)c4
InChI=1S/C24H35NO4/c1-15(24-12-17-7-18(13-24)9-19(8-17)14-24)25-22(26)6-5-16-10-20(27-2)23(29-4)21(11-16)28-3/h10-11,15,17-19H,5-9,12-14H2,1-4H3,(H,25,26)/t15-,17?,18?,19?,24?/m0/s1
VSZDDSUQUHJBOF-AAUBKWPISA-N
CSID:6641380, http://www.chemspider.com/Chemical-Structure.6641380.html (accessed 21:43, Jun 15, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.25 (Adapted Stein & Brown method) Melting Pt (deg C): 221.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-011 (Modified Grain method) Subcooled liquid VP: 9.45E-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): 0.1643 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.431E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -10.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0330 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7963 (months ) Biowin4 (Primary Survey Model) : 3.4832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4143 Biowin6 (MITI Non-Linear Model): 0.0945 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9045 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): 1.26E-006 Pa (9.45E-009 mm Hg) Log Koa (Koawin est ): 15.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38 Octanol/air (Koa) model: 558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.7523 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.652E+005 Log Koc: 5.823 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 = 3.142 (BCF = 1386) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 1.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.117E+009 hours (4.656E+007 days) Half-Life from Model Lake : 1.219E+010 hours (5.079E+008 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.000551 1.06 1000 Water 6.26 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 18.7 1.3e+004 0 Persistence Time: 3.44e+003 hr
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