Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
{[(2E)-4-{(2S,3R,5R)-5-Chloro-2-[(3R)-3-cyclohexyl-3-hydroxy-1-propyn-1-yl]-3-hydroxycyclopentyl}-2-buten-1-yl]oxy}acetic acid
Cl[C@@H]2C[C@@H](O)[C@H](C#C[C@H](O)C1CCCCC1)C2C/C=C/COCC(=O)O
InChI=1S/C20H29ClO5/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25/h4-5,14-19,22-23H,1-3,6-8,11-13H2,(H,24,25)/b5-4+/t15?,16-,17-,18+,19-/m1/s1
CKIAWHPEAXIAFN-LKFJIPSRSA-N
CSID:8040595, http://www.chemspider.com/Chemical-Structure.8040595.html (accessed 03:33, Jul 8, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.62 (Adapted Stein & Brown method) Melting Pt (deg C): 224.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-014 (Modified Grain method) Subcooled liquid VP: 9.17E-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): 5.31 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1389.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Propargyl Alc-hindered-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.362E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -11.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4957 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8513 (weeks ) Biowin4 (Primary Survey Model) : 3.8265 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3636 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2587 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): 1.22E-009 Pa (9.17E-012 mm Hg) Log Koa (Koawin est ): 15.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+003 Octanol/air (Koa) model: 1.34E+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 = 124.4539 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 132.0539 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.031 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.972 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.003000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.003000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.115 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 : 16.16 Log Koc: 1.208 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: 3.80 (estimated) Volatilization from Water: Henry LC: 2.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.073E+010 hours (1.697E+009 days) Half-Life from Model Lake : 4.444E+011 hours (1.851E+010 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.0408 1.04 1000 Water 19.1 360 1000 Soil 79.3 720 1000 Sediment 1.58 3.24e+003 0 Persistence Time: 625 hr
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