- Double-bond stereo
- 7 of 8 defined stereocentres
(2R,3R,8S,11R,12S,15R,16S,18E)-8-Hydroxy-18-(hydroxymethyl)-11,15-dimethyl-21-oxapentacyclo[14.5.1.0~2,15~.0~3,12~.0~6,11~]docosa-5,18-dien-20-one
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3C5C[C@@H]4C/C(=C\C(=O)O5)/CO)C)O
InChI=1S/C24H34O4/c1-23-7-5-17(26)11-15(23)3-4-18-19(23)6-8-24(2)16-9-14(13-25)10-21(27)28-20(12-16)22(18)24/h3,10,16-20,22,25-26H,4-9,11-13H2,1-2H3/b14-10+/t16-,17-,18+,19-,20?,22-,23-,24+/m0/s1
QSHVVMWUPCLYCY-YINPVSKKSA-N
CSID:4947609, http://www.chemspider.com/Chemical-Structure.4947609.html (accessed 15:00, Mar 29, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.93 (Adapted Stein & Brown method) Melting Pt (deg C): 226.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.01E-014 (Modified Grain method) Subcooled liquid VP: 7.18E-012 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): 0.253 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.007E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -7.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6873 Biowin2 (Non-Linear Model) : 0.5959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3809 (weeks-months) Biowin4 (Primary Survey Model) : 3.4710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6585 Biowin6 (MITI Non-Linear Model): 0.1493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3986 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): 9.57E-010 Pa (7.18E-012 mm Hg) Log Koa (Koawin est ): 12.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+003 Octanol/air (Koa) model: 0.528 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.3207 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 2360 Log Koc: 3.373 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 = 3.056 (BCF = 1138) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 8.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+006 hours (5.571E+004 days) Half-Life from Model Lake : 1.458E+007 hours (6.077E+005 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0292 0.872 1000 Water 12.5 900 1000 Soil 65.4 1.8e+003 1000 Sediment 22.1 8.1e+003 0 Persistence Time: 1.37e+003 hr
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