Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
(5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-4-(4-Fluorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic acid
c1cc(ccc1OCC(/C=C/[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O)F
InChI=1S/C22H29FO6/c23-15-7-10-17(11-8-15)29-14-16(24)9-12-19-18(20(25)13-21(19)26)5-3-1-2-4-6-22(27)28/h1,3,7-12,16,18-21,24-26H,2,4-6,13-14H2,(H,27,28)/b3-1-,12-9+/t16?,18-,19-,20+,21-/m1/s1
CVJGVCBPOYDYKS-OOEREGQWSA-N
CSID:4947234, http://www.chemspider.com/Chemical-Structure.4947234.html (accessed 08:22, Jun 5, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.65 (Adapted Stein & Brown method) Melting Pt (deg C): 243.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-016 (Modified Grain method) Subcooled liquid VP: 1.26E-013 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): 6.828 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 441.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.290E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -13.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4239 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6760 (weeks-months) Biowin4 (Primary Survey Model) : 4.1229 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6977 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9252 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): 1.68E-011 Pa (1.26E-013 mm Hg) Log Koa (Koawin est ): 16.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+005 Octanol/air (Koa) model: 7.96E+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 = 159.1723 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 174.3723 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.736 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 : 364.5 Log Koc: 2.562 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 2.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.85E+011 hours (2.021E+010 days) Half-Life from Model Lake : 5.29E+012 hours (2.204E+011 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0243 0.639 1000 Water 17.1 900 1000 Soil 81.6 1.8e+003 1000 Sediment 1.27 8.1e+003 0 Persistence Time: 1.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight