Try beta.chemspider
- 5 of 5 defined stereocentres
7-{(1R,2S,3R,5R)-5-Chloro-2-[(3S)-3-cyclohexyl-3-hydroxy-1-propyn-1-yl]-3-hydroxycyclopentyl}-2-heptynoic acid
O=C(O)C#CCCCC[C@H]2[C@H](Cl)C[C@@H](O)[C@@H]2C#C[C@@H](O)C1CCCCC1
InChI=1S/C21H29ClO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h15-20,23-24H,1-6,8-10,14H2,(H,25,26)/t16-,17-,18-,19-,20-/m1/s1
GZJGJCVNRFGBRG-LASHMREHSA-N
CSID:8127457, http://www.chemspider.com/Chemical-Structure.8127457.html (accessed 22:57, May 2, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.00 (Adapted Stein & Brown method) Melting Pt (deg C): 226.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-014 (Modified Grain method) Subcooled liquid VP: 6.64E-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): 0.4835 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.727E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -11.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8450 Biowin2 (Non-Linear Model) : 0.2019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8688 (weeks ) Biowin4 (Primary Survey Model) : 3.8420 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4110 Biowin6 (MITI Non-Linear Model): 0.0272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6890 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): 8.85E-010 Pa (6.64E-012 mm Hg) Log Koa (Koawin est ): 16.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39E+003 Octanol/air (Koa) model: 9.4E+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 = 71.7726 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.788 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) 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 : 296.9 Log Koc: 2.473 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 = 0.750 (BCF = 5.623) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 7.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.594E+010 hours (6.64E+008 days) Half-Life from Model Lake : 1.739E+011 hours (7.244E+009 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.11 3.57 1000 Water 14.5 360 1000 Soil 66.9 720 1000 Sediment 18.5 3.24e+003 0 Persistence Time: 748 hr
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