Try beta.chemspider
- 2 of 2 defined stereocentres
6-{[(1S,2R)-2-(1-Octyn-1-yl)cyclopentyl]oxy}hexanoic acid
CCCCCCC#C[C@H]1CCC[C@@H]1OCCCCCC(=O)O
InChI=1S/C19H32O3/c1-2-3-4-5-6-8-12-17-13-11-14-18(17)22-16-10-7-9-15-19(20)21/h17-18H,2-7,9-11,13-16H2,1H3,(H,20,21)/t17-,18-/m0/s1
LMIVPBDTHGWOLX-ROUUACIJSA-N
CSID:134363, http://www.chemspider.com/Chemical-Structure.134363.html (accessed 08:01, Apr 30, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.84 (Adapted Stein & Brown method) Melting Pt (deg C): 168.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-007 (Modified Grain method) Subcooled liquid VP: 3.61E-006 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): 0.1369 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77078 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Propargyl Alc-hindered-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.587E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -6.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4345 Biowin2 (Non-Linear Model) : 0.0900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1718 (weeks ) Biowin4 (Primary Survey Model) : 4.0476 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5557 Biowin6 (MITI Non-Linear Model): 0.3574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3471 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): 0.000481 Pa (3.61E-006 mm Hg) Log Koa (Koawin est ): 12.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00623 Octanol/air (Koa) model: 0.581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.184 Mackay model : 0.333 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9903 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.975 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): 0.258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2073 Log Koc: 3.317 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: 6.20 (estimated) Volatilization from Water: Henry LC: 1.64E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.27E+004 hours (2613 days) Half-Life from Model Lake : 6.842E+005 hours (2.851E+004 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.0912 3.95 1000 Water 5.77 360 1000 Soil 40.2 720 1000 Sediment 54 3.24e+003 0 Persistence Time: 1.18e+003 hr
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