Try beta.chemspider
- 2 of 3 defined stereocentres
7-[(1S,2R)-2-Hexyl-5-hydroxycyclopentyl]heptanoic acid
CCCCCC[C@@H]1CCC([C@H]1CCCCCCC(=O)O)O
InChI=1S/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/t15-,16+,17?/m1/s1
NMAOJFAMEOVURT-GARXDOFDSA-N
CSID:9983345, http://www.chemspider.com/Chemical-Structure.9983345.html (accessed 22:26, Jun 3, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.12 (Adapted Stein & Brown method) Melting Pt (deg C): 159.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-009 (Modified Grain method) Subcooled liquid VP: 5.06E-008 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): 0.5672 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-010 atm-m3/mole Group Method: 2.34E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.482E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -7.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9453 Biowin2 (Non-Linear Model) : 0.9149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3625 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2012 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7873 Biowin6 (MITI Non-Linear Model): 0.7061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9225 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.75E-006 Pa (5.06E-008 mm Hg) Log Koa (Koawin est ): 13.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.445 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5592 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.494 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 560.1 Log Koc: 2.748 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 = 1.750 (BCF = 56.23) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 2.34E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.323E+006 hours (1.801E+005 days) Half-Life from Model Lake : 4.716E+007 hours (1.965E+006 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0753 8.99 1000 Water 7.81 208 1000 Soil 49.5 416 1000 Sediment 42.7 1.87e+003 0 Persistence Time: 718 hr
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