Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-Ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxy-2-propanyl]-3,17-dimethoxy-5,7,11,13-tetramethyloxacyclooctadeca-3,5,13,15-tetraen-2-one
CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)CO)OC)/C)C)O
InChI=1S/C28H46O7/c1-9-22-25(30)19(4)13-17(2)11-10-12-23(33-7)27(21(6)16-29)35-28(32)24(34-8)15-18(3)14-20(5)26(22)31/h10-12,14-15,19-23,25-27,29-31H,9,13,16H2,1-8H3/b12-10+,17-11+,18-14+,24-15-/t19-,20-,21+,22+,23+,25+,26-,27-/m1/s1
PTZSPTKHUQNZRB-WAVYREGNSA-N
CSID:8543944, http://www.chemspider.com/Chemical-Structure.8543944.html (accessed 10:32, May 4, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.98 (Adapted Stein & Brown method) Melting Pt (deg C): 276.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-019 (Modified Grain method) Subcooled liquid VP: 4.74E-016 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): 2.308 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 565.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.245E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -9.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4677 Biowin2 (Non-Linear Model) : 0.0310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7088 (weeks-months) Biowin4 (Primary Survey Model) : 3.7319 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2598 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0702 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): 6.32E-014 Pa (4.74E-016 mm Hg) Log Koa (Koawin est ): 12.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.75E+007 Octanol/air (Koa) model: 0.942 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 369.3022 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.853 Min Ozone Reaction: OVERALL Ozone Rate Constant = 271.112488 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 6.087 Min 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 : 329.9 Log Koc: 2.518 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 = 1.577 (BCF = 37.79) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 5.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.241E+008 hours (9.339E+006 days) Half-Life from Model Lake : 2.445E+009 hours (1.019E+008 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.00417 0.0885 1000 Water 19.7 900 1000 Soil 79.9 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.02e+003 hr
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