- Double-bond stereo
- 4 of 5 defined stereocentres
Methyl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-3-methyl-5-phenyl-1-penten-1-yl]cyclopentyl}-5-heptenoate
CC(CCc1ccccc1)(/C=C/[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)OC)O)O)O
InChI=1S/C25H36O5/c1-25(29,16-14-19-10-6-5-7-11-19)17-15-21-20(22(26)18-23(21)27)12-8-3-4-9-13-24(28)30-2/h3,5-8,10-11,15,17,20-23,26-27,29H,4,9,12-14,16,18H2,1-2H3/b8-3-,17-15+/t20-,21-,22+,23-,25?/m1/s1
VNLSHURFDKMJSN-GCARTQTCSA-N
CSID:4943361, http://www.chemspider.com/Chemical-Structure.4943361.html (accessed 12:57, Mar 29, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.40 (Adapted Stein & Brown method) Melting Pt (deg C): 227.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.04E-015 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 0.129 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.416E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -9.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0397 Biowin2 (Non-Linear Model) : 0.9831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4738 (weeks-months) Biowin4 (Primary Survey Model) : 3.5175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5341 Biowin6 (MITI Non-Linear Model): 0.1042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2730 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): 1.6E-010 Pa (1.2E-012 mm Hg) Log Koa (Koawin est ): 14.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+004 Octanol/air (Koa) model: 27.3 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 = 146.6228 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 161.8228 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.793 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (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 : 7768 Log Koc: 3.890 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.152 (BCF = 1420) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 2.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.432E+007 hours (2.263E+006 days) Half-Life from Model Lake : 5.925E+008 hours (2.469E+007 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0297 0.939 1000 Water 11.5 900 1000 Soil 62 1.8e+003 1000 Sediment 26.4 8.1e+003 0 Persistence Time: 1.44e+003 hr
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