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- Double-bond stereo
- 3 of 4 defined stereocentres
(13E,15S)-N-[Cyclopropyl(4-methoxyphenyl)methyl]-15-hydroxy-9-oxoprost-13-en-1-amide
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(c2ccc(cc2)OC)C3CC3)O
InChI=1S/C31H47NO4/c1-3-4-7-10-26(33)19-15-23-18-22-29(34)28(23)11-8-5-6-9-12-30(35)32-31(24-13-14-24)25-16-20-27(36-2)21-17-25/h15-17,19-21,23-24,26,28,31,33H,3-14,18,22H2,1-2H3,(H,32,35)/b19-15+/t23-,26-,28+,31?/m0/s1
IYDNDHPDBKEZBK-IHQRLIEPSA-N
CSID:17462646, http://www.chemspider.com/Chemical-Structure.17462646.html (accessed 05:10, Jul 4, 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) = 7.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.61 (Adapted Stein & Brown method) Melting Pt (deg C): 282.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-018 (Modified Grain method) Subcooled liquid VP: 3.92E-015 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): 0.0006607 log Kow used: 7.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0088158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.491E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.08 (KowWin est) Log Kaw used: -14.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1266 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4228 (weeks-months) Biowin4 (Primary Survey Model) : 3.7885 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4282 Biowin6 (MITI Non-Linear Model): 0.0993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0531 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): 5.23E-013 Pa (3.92E-015 mm Hg) Log Koa (Koawin est ): 21.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E+006 Octanol/air (Koa) model: 6.75E+008 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 = 137.4113 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 145.0113 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 3.882E+005 Log Koc: 5.589 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 = 2.545 (BCF = 350.9) log Kow used: 7.08 (estimated) Volatilization from Water: Henry LC: 1.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.221E+013 hours (5.086E+011 days) Half-Life from Model Lake : 1.332E+014 hours (5.549E+012 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.0136 0.992 1000 Water 2.07 900 1000 Soil 30.3 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 3.12e+003 hr
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