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- 4 of 4 defined stereocentres
Methyl 4-(2-{(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(1-hydroxycyclohexyl)ethynyl]cyclopentyl}ethyl)benzoate
O=C(OC)c1ccc(cc1)CC[C@H]3[C@H](Cl)C[C@@H](O)[C@@H]3C#CC2(O)CCCCC2
InChI=1S/C23H29ClO4/c1-28-22(26)17-8-5-16(6-9-17)7-10-18-19(21(25)15-20(18)24)11-14-23(27)12-3-2-4-13-23/h5-6,8-9,18-21,25,27H,2-4,7,10,12-13,15H2,1H3/t18-,19-,20-,21-/m1/s1
SASOBRXASXKUDJ-XRXFAXGQSA-N
CSID:8063189, http://www.chemspider.com/Chemical-Structure.8063189.html (accessed 15:11, Apr 28, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.12 (Adapted Stein & Brown method) Melting Pt (deg C): 217.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-013 (Modified Grain method) Subcooled liquid VP: 2.87E-011 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): 0.04385 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.098E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -9.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6470 Biowin2 (Non-Linear Model) : 0.3675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1443 (months ) Biowin4 (Primary Survey Model) : 3.2993 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2762 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3276 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): 3.83E-009 Pa (2.87E-011 mm Hg) Log Koa (Koawin est ): 14.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 784 Octanol/air (Koa) model: 226 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 = 54.6938 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.347 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 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 : 2566 Log Koc: 3.409 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.640 (BCF = 4365) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 1.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+008 hours (4.232E+006 days) Half-Life from Model Lake : 1.108E+009 hours (4.617E+007 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.0509 4.69 1000 Water 4.35 1.44e+003 1000 Soil 47.3 2.88e+003 1000 Sediment 48.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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