Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z)-7-{(1S,2S,3S,5R)-2-[(E)-2-{2-[(3-Chlorophenoxy)methyl]-1,3-dioxolan-2-yl}vinyl]-3,5-dihydroxycyclopentyl}-5-heptenoic acid
c1cc(cc(c1)Cl)OCC2(OCCO2)/C=C/[C@@H]3[C@H](C[C@H]([C@H]3C/C=C\CCCC(=O)O)O)O
InChI=1S/C24H31ClO7/c25-17-6-5-7-18(14-17)30-16-24(31-12-13-32-24)11-10-20-19(21(26)15-22(20)27)8-3-1-2-4-9-23(28)29/h1,3,5-7,10-11,14,19-22,26-27H,2,4,8-9,12-13,15-16H2,(H,28,29)/b3-1-,11-10+/t19-,20-,21+,22-/m0/s1
RWTBSBMVEFAIJX-YKUPADDRSA-N
CSID:4940818, http://www.chemspider.com/Chemical-Structure.4940818.html (accessed 18:46, Apr 26, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.97 (Adapted Stein & Brown method) Melting Pt (deg C): 261.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-017 (Modified Grain method) Subcooled liquid VP: 2.46E-014 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): 0.1738 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.234E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -15.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0138 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3576 (weeks-months) Biowin4 (Primary Survey Model) : 3.5574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5120 Biowin6 (MITI Non-Linear Model): 0.0269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5327 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): 3.28E-012 Pa (2.46E-014 mm Hg) Log Koa (Koawin est ): 20.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15E+005 Octanol/air (Koa) model: 4.08E+007 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 = 180.4526 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 195.6526 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.656 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] 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 : 10 Log Koc: 1.000 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: 4.94 (estimated) Volatilization from Water: Henry LC: 1.28E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.884E+013 hours (4.118E+012 days) Half-Life from Model Lake : 1.078E+015 hours (4.493E+013 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00434 0.836 1000 Water 9 900 1000 Soil 72.9 1.8e+003 1000 Sediment 18.1 8.1e+003 0 Persistence Time: 2.02e+003 hr
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