- 2 of 2 defined stereocentres
(1E)-N-[(1R,2R)-2-Phenylcyclopentyl]azacyclotridec-1-en-2-amine
c1ccc(cc1)[C@H]2CCC[C@H]2N/C/3=N/CCCCCCCCCCC3
InChI=1S/C23H36N2/c1-2-4-6-11-18-23(24-19-12-7-5-3-1)25-22-17-13-16-21(22)20-14-9-8-10-15-20/h8-10,14-15,21-22H,1-7,11-13,16-19H2,(H,24,25)/t21-,22-/m1/s1
RTRIXVOSRYRSBP-FGZHOGPDSA-N
CSID:110425, http://www.chemspider.com/Chemical-Structure.110425.html (accessed 11:40, Mar 28, 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) = 9.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.73 (Adapted Stein & Brown method) Melting Pt (deg C): 166.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-008 (Modified Grain method) Subcooled liquid VP: 7.88E-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): 0.0001277 log Kow used: 9.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.615E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.07 (KowWin est) Log Kaw used: -4.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7682 Biowin2 (Non-Linear Model) : 0.6339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3937 (weeks-months) Biowin4 (Primary Survey Model) : 3.2928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0189 Biowin6 (MITI Non-Linear Model): 0.0369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1450 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): 0.000105 Pa (7.88E-007 mm Hg) Log Koa (Koawin est ): 13.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0286 Octanol/air (Koa) model: 7.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.508 Mackay model : 0.696 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.3400 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.279 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.94E+006 Log Koc: 6.288 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 = 1.979 (BCF = 95.32) log Kow used: 9.07 (estimated) Volatilization from Water: Henry LC: 9.08E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1192 hours (49.66 days) Half-Life from Model Lake : 1.316E+004 hours (548.2 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0353 2.56 1000 Water 1.88 900 1000 Soil 28.9 1.8e+003 1000 Sediment 69.2 8.1e+003 0 Persistence Time: 3.16e+003 hr
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