Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(3Z)-3-{2-[(1R,3S,4aR,8aR)-3-Hydroxy-5,5,8a-trimethyl-2-methylene-6-oxodecahydro-1-naphthalenyl]ethylidene}dihydro-2(3H)-furanone
C[C@]12CCC(=O)C([C@@H]1C[C@@H](C(=C)[C@@H]2C/C=C\3/CCOC3=O)O)(C)C
InChI=1S/C20H28O4/c1-12-14(6-5-13-8-10-24-18(13)23)20(4)9-7-17(22)19(2,3)16(20)11-15(12)21/h5,14-16,21H,1,6-11H2,2-4H3/b13-5-/t14-,15-,16-,20+/m0/s1
XDMURUTWTFRCDW-HQQVEHBJSA-N
CSID:8263691, http://www.chemspider.com/Chemical-Structure.8263691.html (accessed 19:58, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.76 (Adapted Stein & Brown method) Melting Pt (deg C): 190.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-011 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 106.2 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.406 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 : 1.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -9.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5612 Biowin2 (Non-Linear Model) : 0.3979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3180 (weeks-months) Biowin4 (Primary Survey Model) : 3.3974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6862 Biowin6 (MITI Non-Linear Model): 0.3493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8347 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): 2.37E-007 Pa (1.78E-009 mm Hg) Log Koa (Koawin est ): 12.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 0.294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.7319 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 308.8 Log Koc: 2.490 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 = 1.447 (BCF = 28) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 1.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.472E+007 hours (3.53E+006 days) Half-Life from Model Lake : 9.242E+008 hours (3.851E+007 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.0298 1.31 1000 Water 17.1 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.248 8.1e+003 0 Persistence Time: 1.28e+003 hr
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