- Double-bond stereo
- 4 of 4 defined stereocentres
(3R,4S,5S)-5-[(6E,8E,10S)-13-(3-Furyl)-6,10-dimethyl-2-methylene-6,8-tridecadien-1-yl]-4-hydroxy-3-methyldihydro-2(3H)-furanone
C[C@@H]1[C@@H]([C@@H](OC1=O)CC(=C)CCC/C(=C/C=C/[C@@H](C)CCCc2ccoc2)/C)O
InChI=1S/C25H36O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,14-15,17,19,21,23-24,26H,3,6-7,10-13,16H2,1-2,4H3/b9-5+,18-8+/t19-,21-,23+,24+/m1/s1
RJBUJQUSGFZAMF-ZGKSJMQASA-N
CSID:4580815, http://www.chemspider.com/Chemical-Structure.4580815.html (accessed 09:27, 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) = 8.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.96 (Adapted Stein & Brown method) Melting Pt (deg C): 197.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-012 (Modified Grain method) Subcooled liquid VP: 9.93E-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): 0.0009624 log Kow used: 8.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.269E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.21 (KowWin est) Log Kaw used: -6.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9444 Biowin2 (Non-Linear Model) : 0.9567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5393 (weeks-months) Biowin4 (Primary Survey Model) : 3.5597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3096 Biowin6 (MITI Non-Linear Model): 0.0447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2347 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): 1.32E-008 Pa (9.93E-011 mm Hg) Log Koa (Koawin est ): 14.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 227 Octanol/air (Koa) model: 39.9 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 = 363.9209 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.161 Min Ozone Reaction: OVERALL Ozone Rate Constant = 101.199997 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.307 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 : 1.467E+005 Log Koc: 5.166 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 = 3.156 (BCF = 1431) log Kow used: 8.21 (estimated) Volatilization from Water: Henry LC: 2.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.803E+004 hours (2001 days) Half-Life from Model Lake : 5.241E+005 hours (2.184E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00301 0.196 1000 Water 1.92 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.1e+003 hr
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