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- Double-bond stereo
- 4 of 4 defined stereocentres
Isopropyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]-5-heptenoate
O=C(OC(C)C)CCC/C=C\C[C@H]2[C@@H](O)C[C@@H](O)[C@@H]2CCC(=O)CCc1ccccc1
InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,22-25,28-29H,4,9,12-18H2,1-2H3/b8-3-/t22-,23-,24+,25-/m1/s1
DKYCMQSMHPIBBZ-VIZYZFHWSA-N
CSID:8043061, http://www.chemspider.com/Chemical-Structure.8043061.html (accessed 14:58, Jun 16, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.41 (Adapted Stein & Brown method) Melting Pt (deg C): 225.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-014 (Modified Grain method) Subcooled liquid VP: 3.84E-012 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): 0.07712 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-013 atm-m3/mole Group Method: 1.44E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.991E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -10.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2238 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6325 (weeks-months) Biowin4 (Primary Survey Model) : 3.6285 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5782 Biowin6 (MITI Non-Linear Model): 0.1947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2485 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): 5.12E-010 Pa (3.84E-012 mm Hg) Log Koa (Koawin est ): 16.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E+003 Octanol/air (Koa) model: 2.51E+003 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 = 97.5509 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 105.1509 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.316 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.221 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 : 853.3 Log Koc: 2.931 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec Kb Half-Life at pH 8: 1.026 years Kb Half-Life at pH 7: 10.259 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.275 (BCF = 188.2) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 3.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.511E+009 hours (1.463E+008 days) Half-Life from Model Lake : 3.831E+010 hours (1.596E+009 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.032 1.17 1000 Water 9.97 900 1000 Soil 57.9 1.8e+003 1000 Sediment 32.1 8.1e+003 0 Persistence Time: 1.6e+003 hr
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