Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2-{(3aS,5R,6R,6aS)-5-Hydroxy-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}ethoxy)acetic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)CCOCC(=O)O)O)O
InChI=1S/C20H32O5/c1-2-3-4-5-16(21)6-7-17-18-11-14(8-9-25-13-20(23)24)10-15(18)12-19(17)22/h6-7,10,15-19,21-22H,2-5,8-9,11-13H2,1H3,(H,23,24)/b7-6+/t15-,16-,17+,18-,19+/m0/s1
OXEROCNJZXXLDX-BJNWZJAMSA-N
CSID:4943543, http://www.chemspider.com/Chemical-Structure.4943543.html (accessed 14:04, Apr 26, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.17 (Adapted Stein & Brown method) Melting Pt (deg C): 209.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-012 (Modified Grain method) Subcooled liquid VP: 9.89E-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): 15.35 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 408.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.293E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -10.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7310 Biowin2 (Non-Linear Model) : 0.3310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3945 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2430 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5719 Biowin6 (MITI Non-Linear Model): 0.1615 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): 1.32E-008 Pa (9.89E-011 mm Hg) Log Koa (Koawin est ): 13.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 228 Octanol/air (Koa) model: 14.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.3301 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 192.9301 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.265E+008 hours (3.444E+007 days) Half-Life from Model Lake : 9.016E+009 hours (3.757E+008 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.0539 0.363 1000 Water 26.4 208 1000 Soil 72.7 416 1000 Sediment 0.796 1.87e+003 0 Persistence Time: 295 hr
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