- Double-bond stereo
- 6 of 6 defined stereocentres
(3E,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethylidene}dihydro-2(3H)-furanone
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O CopyCopied
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 CopyCopied
BOJKULTULYSRAS-OTESTREVSA-N CopyCopied
CSID:4477067, http://www.chemspider.com/Chemical-Structure.4477067.html (accessed 22:21, Jul 29, 2021) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.82 (Adapted Stein & Brown method) Melting Pt (deg C): 219.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-014 (Modified Grain method) MP (exp database): 218 dec deg C Subcooled liquid VP: 6.27E-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): 146.9 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 914.31 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 : 4.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.717E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -8.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8632 Biowin2 (Non-Linear Model) : 0.8827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6206 (weeks-months) Biowin4 (Primary Survey Model) : 3.6525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8985 Biowin6 (MITI Non-Linear Model): 0.5776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0322 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): 8.36E-010 Pa (6.27E-012 mm Hg) Log Koa (Koawin est ): 10.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+003 Octanol/air (Koa) model: 0.0108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.463 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.4664 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.102 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 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 : 328.2 Log Koc: 2.516 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 = 0.763 (BCF = 5.789) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 4.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.48E+007 hours (1.033E+006 days) Half-Life from Model Lake : 2.705E+008 hours (1.127E+007 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.0702 1.31 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 832 hr
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