Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(3R)-1-Azabicyclo[2.2.2]oct-3-yl (2R,4Z)-2-hydroxy-5-iodo-2-phenyl-4-pentenoate
C1CN2CCC1[C@H](C2)OC(=O)[C@@](C/C=C\I)(C3=CC=CC=C3)O
InChI=1S/C18H22INO3/c19-10-4-9-18(22,15-5-2-1-3-6-15)17(21)23-16-13-20-11-7-14(16)8-12-20/h1-6,10,14,16,22H,7-9,11-13H2/b10-4-/t16-,18+/m0/s1
MMUQVFDMUDOFSH-DQMBVKLJSA-N
CSID:8563217, http://www.chemspider.com/Chemical-Structure.8563217.html (accessed 01:55, Apr 27, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.39 (Adapted Stein & Brown method) Melting Pt (deg C): 181.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-010 (Modified Grain method) Subcooled liquid VP: 5.16E-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): 50.35 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Halides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -8.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4572 Biowin2 (Non-Linear Model) : 0.2449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9502 (months ) Biowin4 (Primary Survey Model) : 3.0237 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0061 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3023 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): 6.88E-007 Pa (5.16E-009 mm Hg) Log Koa (Koawin est ): 11.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.36 Octanol/air (Koa) model: 0.0486 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.796 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.8333 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 73.8093 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.787 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.739 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.079625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.392 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.196 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2194 Log Koc: 3.341 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.223E-006 L/mol-sec Kb Half-Life at pH 8: 3529.326 years Kb Half-Life at pH 7: 3.529E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.664 (BCF = 46.15) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.347E+006 hours (3.478E+005 days) Half-Life from Model Lake : 9.105E+007 hours (3.794E+006 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.0546 3.54 1000 Water 13.2 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.392 1.3e+004 0 Persistence Time: 1.94e+003 hr
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