Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl 7-{(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methyl-2-propanyl)phenyl]cyclopentyl}heptanoate
CC(C)(CO)c1ccc(cc1)[C@H]2[C@@H](C[C@H]([C@@H]2CCCCCCC(=O)OC)Cl)O
InChI=1S/C23H35ClO4/c1-23(2,15-25)17-12-10-16(11-13-17)22-18(19(24)14-20(22)26)8-6-4-5-7-9-21(27)28-3/h10-13,18-20,22,25-26H,4-9,14-15H2,1-3H3/t18-,19+,20+,22+/m0/s1
HAADWBSFVMKLLN-GPQLQYNLSA-N
CSID:10129687, http://www.chemspider.com/Chemical-Structure.10129687.html (accessed 14:44, Jul 27, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.25 (Adapted Stein & Brown method) Melting Pt (deg C): 204.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-013 (Modified Grain method) Subcooled liquid VP: 5.9E-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): 0.01262 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-010 atm-m3/mole Group Method: 1.23E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.180E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -8.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8029 Biowin2 (Non-Linear Model) : 0.6198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2909 (weeks-months) Biowin4 (Primary Survey Model) : 3.4201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6515 Biowin6 (MITI Non-Linear Model): 0.1871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4030 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): 7.87E-009 Pa (5.9E-011 mm Hg) Log Koa (Koawin est ): 14.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 381 Octanol/air (Koa) model: 79.1 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 = 27.9316 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.595 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2216 Log Koc: 3.346 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.444 (BCF = 2779) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.201E+006 hours (3.834E+005 days) Half-Life from Model Lake : 1.004E+008 hours (4.182E+006 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.0985 9.19 1000 Water 3.07 900 1000 Soil 36.9 1.8e+003 1000 Sediment 60 8.1e+003 0 Persistence Time: 2.91e+003 hr
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