- Double-bond stereo
- 6 of 6 defined stereocentres
(3E)-4-[(1R,2S,3S,4R,4aS,8aS)-2,3,4-Trihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-buten-2-one
CC(=O)/C=C/[C@H]1[C@@]([C@H]([C@@H]([C@@H]2[C@@]1(CCC[C@]2(C)C)C)O)O)(O)C
InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14+,15+,17-,18+/m1/s1
GUVJPXABQYFWPD-JOSLJWRDSA-N
CSID:10298847, http://www.chemspider.com/Chemical-Structure.10298847.html (accessed 09:21, Apr 19, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.16 (Adapted Stein & Brown method) Melting Pt (deg C): 171.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method) Subcooled liquid VP: 5.6E-009 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): 121.6 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3027.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.811E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -9.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3723 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1742 (months ) Biowin4 (Primary Survey Model) : 3.1762 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5548 Biowin6 (MITI Non-Linear Model): 0.1139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0401 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): 7.47E-007 Pa (5.6E-009 mm Hg) Log Koa (Koawin est ): 11.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02 Octanol/air (Koa) model: 0.0738 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.855 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2265 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.0665 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.087 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-] Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.07 Log Koc: 1.624 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 = 1.052 (BCF = 11.27) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 1.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.655E+007 hours (2.773E+006 days) Half-Life from Model Lake : 7.26E+008 hours (3.025E+007 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0144 2.04 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 1.9e+003 hr
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