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- 3 of 5 defined stereocentres
N-{1-[(3s,5s,7s)-Adamantan-1-yl]ethyl}-2-nitro-5-(1-piperidinyl)aniline
CC(Nc1c(ccc(c1)N2CCCCC2)[N+](=O)[O-])C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5
InChI=1S/C23H33N3O2/c1-16(23-13-17-9-18(14-23)11-19(10-17)15-23)24-21-12-20(5-6-22(21)26(27)28)25-7-3-2-4-8-25/h5-6,12,16-19,24H,2-4,7-11,13-15H2,1H3/t16?,17-,18+,19-,23?
WLVQUVASTAIKQB-BJQJPBRRSA-N
CSID:12594941, http://www.chemspider.com/Chemical-Structure.12594941.html (accessed 15:45, Apr 25, 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) = 7.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.73 (Adapted Stein & Brown method) Melting Pt (deg C): 200.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-007 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): 0.001428 log Kow used: 7.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.291E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.53 (KowWin est) Log Kaw used: -6.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3630 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5801 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6362 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5627 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7984 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 13.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.2747 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.813 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.076E+006 Log Koc: 6.032 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 = 4.080 (BCF = 1.202e+004) log Kow used: 7.53 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.006E+005 hours (4191 days) Half-Life from Model Lake : 1.097E+006 hours (4.573E+004 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00396 0.96 1000 Water 0.766 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.08e+004 hr
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