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- Double-bond stereo
- 4 of 5 defined stereocentres
Methyl 4-(2-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl}ethoxy)butanoate
COC(=O)CCCOCC[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(CCc2ccccc2)O)O)O
InChI=1S/C23H34O6/c1-28-23(27)8-5-14-29-15-13-20-19(21(25)16-22(20)26)12-11-18(24)10-9-17-6-3-2-4-7-17/h2-4,6-7,11-12,18-22,24-26H,5,8-10,13-16H2,1H3/b12-11+/t18?,19-,20-,21-,22+/m1/s1
FGMHVNJNGJNVQV-WGDWFABMSA-N
CSID:4945294, http://www.chemspider.com/Chemical-Structure.4945294.html (accessed 01:32, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.69 (Adapted Stein & Brown method) Melting Pt (deg C): 222.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-014 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 7.4 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 323.63 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 : 1.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.541E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -11.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0398 Biowin2 (Non-Linear Model) : 0.9738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8594 (weeks ) Biowin4 (Primary Survey Model) : 3.8052 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6449 Biowin6 (MITI Non-Linear Model): 0.2478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5695 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.31E-010 Pa (1.73E-012 mm Hg) Log Koa (Koawin est ): 14.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+004 Octanol/air (Koa) model: 50.4 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 = 113.4519 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 121.0518 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.131 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.060 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 : 288 Log Koc: 2.459 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.973 (BCF = 9.396) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 1.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.444E+009 hours (3.935E+008 days) Half-Life from Model Lake : 1.03E+011 hours (4.293E+009 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.0987 1.09 1000 Water 24.4 360 1000 Soil 75.1 720 1000 Sediment 0.423 3.24e+003 0 Persistence Time: 482 hr
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