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- Double-bond stereo
- 1 of 6 defined stereocentres
Methyl (5Z)-7-{(2R)-2-[(E)-2-{4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl}vinyl]-3,5-dihydroxycyclopentyl}-5-heptenoate
COC(=O)CCC/C=C\CC1[C@H](C(CC1O)O)/C=C/C2OCC(O2)COc3ccc(cc3)F
InChI=1S/C25H33FO7/c1-30-24(29)7-5-3-2-4-6-20-21(23(28)14-22(20)27)12-13-25-32-16-19(33-25)15-31-18-10-8-17(26)9-11-18/h2,4,8-13,19-23,25,27-28H,3,5-7,14-16H2,1H3/b4-2-,13-12+/t19?,20?,21-,22?,23?,25?/m1/s1
MSRNJRNIYGVKLL-GITKWCOHSA-N
CSID:4939724, http://www.chemspider.com/Chemical-Structure.4939724.html (accessed 13:34, May 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.30 (Adapted Stein & Brown method) Melting Pt (deg C): 237.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-015 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 0.4243 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.643E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -12.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3548 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1504 (months ) Biowin4 (Primary Survey Model) : 3.7365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6309 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3082 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): 1.57E-010 Pa (1.18E-012 mm Hg) Log Koa (Koawin est ): 16.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+004 Octanol/air (Koa) model: 1.02E+004 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 = 170.3603 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 185.5603 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.753 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.692 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 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 : 38.78 Log Koc: 1.589 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 = 2.414 (BCF = 259.3) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 6.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.953E+011 hours (8.139E+009 days) Half-Life from Model Lake : 2.131E+012 hours (8.879E+010 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.0115 0.622 1000 Water 11.6 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 3.85 1.3e+004 0 Persistence Time: 1.97e+003 hr
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