Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
{(4R,5S)-5-[(1Z)-1-Hepten-1-yl]-1,3-dioxan-4-yl}methyl (2S)-2-(2-fluorophenoxy)propanoate
Fc2ccccc2O[C@H](C(=O)OC[C@@H]1OCOC[C@@H]1\C=C/CCCCC)C
InChI=1S/C21H29FO5/c1-3-4-5-6-7-10-17-13-24-15-26-20(17)14-25-21(23)16(2)27-19-12-9-8-11-18(19)22/h7-12,16-17,20H,3-6,13-15H2,1-2H3/b10-7-/t16-,17-,20-/m0/s1
PTEGYUBKGLSJIU-NFXXKKOLSA-N
CSID:8913892, http://www.chemspider.com/Chemical-Structure.8913892.html (accessed 02:42, Apr 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.96 (Adapted Stein & Brown method) Melting Pt (deg C): 153.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-007 (Modified Grain method) Subcooled liquid VP: 2.16E-006 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): 0.1614 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.257E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -5.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5238 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3146 (weeks-months) Biowin4 (Primary Survey Model) : 3.8680 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4464 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5312 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): 0.000288 Pa (2.16E-006 mm Hg) Log Koa (Koawin est ): 11.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 0.0299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.273 Mackay model : 0.455 Octanol/air (Koa) model: 0.705 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3049 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.9049 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.153 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.079 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): 0.364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1304 Log Koc: 3.115 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.606E-001 L/mol-sec Kb Half-Life at pH 8: 30.788 days Kb Half-Life at pH 7: 307.880 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.266 (BCF = 1845) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 2.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.021E+004 hours (1676 days) Half-Life from Model Lake : 4.389E+005 hours (1.829E+004 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0292 1.1 1000 Water 9.96 900 1000 Soil 58.6 1.8e+003 1000 Sediment 31.4 8.1e+003 0 Persistence Time: 1.61e+003 hr
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