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- Double-bond stereo
- 2 of 2 defined stereocentres
N,N-Diethyl-4-[{(3S,4R)-3-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}(phenyl)amino]benzamide
CCN(CC)C(=O)C1=CC=C(C=C1)N([C@@H]2CCN(C[C@@H]2C)C/C=C/C3=CC=CC=C3)C4=CC=CC=C4
InChI=1S/C32H39N3O/c1-4-34(5-2)32(36)28-18-20-30(21-19-28)35(29-16-10-7-11-17-29)31-22-24-33(25-26(31)3)23-12-15-27-13-8-6-9-14-27/h6-21,26,31H,4-5,22-25H2,1-3H3/b15-12+/t26-,31+/m0/s1
JTOOPHYTASNWHN-UMFUWCKNSA-N
CSID:8918719, http://www.chemspider.com/Chemical-Structure.8918719.html (accessed 22:45, May 5, 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) = 6.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.19 (Adapted Stein & Brown method) Melting Pt (deg C): 260.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-013 (Modified Grain method) Subcooled liquid VP: 6.09E-011 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): 0.001105 log Kow used: 6.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.177E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.94 (KowWin est) Log Kaw used: -12.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5740 Biowin2 (Non-Linear Model) : 0.1205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6149 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4029 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3701 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): 8.12E-009 Pa (6.09E-011 mm Hg) Log Koa (Koawin est ): 19.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 369 Octanol/air (Koa) model: 1.74E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 407.2587 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 414.8587 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 18.910 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 18.563 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.819E+007 Log Koc: 7.260 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 = 4.646 (BCF = 4.422e+004) log Kow used: 6.94 (estimated) Volatilization from Water: Henry LC: 3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.283E+011 hours (1.785E+010 days) Half-Life from Model Lake : 4.673E+012 hours (1.947E+011 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 7.09e-005 0.545 1000 Water 0.675 4.32e+003 1000 Soil 53.3 8.64e+003 1000 Sediment 46 3.89e+004 0 Persistence Time: 1.45e+004 hr
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