Try beta.chemspider
- 4 of 8 defined stereocentres
Methyl [(1S,5R,6R,16S)-6-(3-furyl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1~11,14~.0~2,11~.0~5,10~]octadec-9-en-16-yl]acetate
C[C@@]12CCC3[C@@]4([C@H](C(C5(C(C4=O)CC3(C1=CC(=O)O[C@H]2c6ccoc6)O5)O)(C)C)CC(=O)OC)C
InChI=1S/C27H32O8/c1-23(2)17(10-19(28)32-5)25(4)16-6-8-24(3)18(11-20(29)34-22(24)14-7-9-33-13-14)26(16)12-15(21(25)30)27(23,31)35-26/h7,9,11,13,15-17,22,31H,6,8,10,12H2,1-5H3/t15?,16?,17-,22-,24+,25+,26?,27?/m0/s1
URGZBBCARSDFSL-PTRNVCADSA-N
CSID:5140881, http://www.chemspider.com/Chemical-Structure.5140881.html (accessed 09:54, Apr 23, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.59 (Adapted Stein & Brown method) Melting Pt (deg C): 249.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-015 (Modified Grain method) Subcooled liquid VP: 6.43E-013 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): 5.86 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.88E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.524E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -16.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3950 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3170 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8074 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5844 Biowin6 (MITI Non-Linear Model): 0.0871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0808 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): 8.57E-011 Pa (6.43E-013 mm Hg) Log Koa (Koawin est ): 19.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E+004 Octanol/air (Koa) model: 1.1E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.9210 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 470.4 Log Koc: 2.672 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 = 1.731 (BCF = 53.79) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 7.88E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.636E+015 hours (6.815E+013 days) Half-Life from Model Lake : 1.784E+016 hours (7.434E+014 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 3.6e-006 1.29 1000 Water 5.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.255 3.89e+004 0 Persistence Time: 6.92e+003 hr
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