Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(4aR,5R)-2-Methoxy-3,4a,6,8-tetramethyl-5-[(2E)-5-methyl-2-hexen-2-yl]-4a,5-dihydro-4H-chromen-4-one
CC1=CC(=C2[C@@]([C@@H]1/C(=C/CC(C)C)/C)(C(=O)C(=C(O2)OC)C)C)C
InChI=1S/C21H30O3/c1-12(2)9-10-13(3)17-14(4)11-15(5)19-21(17,7)18(22)16(6)20(23-8)24-19/h10-12,17H,9H2,1-8H3/b13-10+/t17-,21+/m1/s1
UMFWYZXEPVEAHJ-HSELXKBCSA-N
CSID:9373376, http://www.chemspider.com/Chemical-Structure.9373376.html (accessed 02:13, Jul 4, 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) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.62 (Adapted Stein & Brown method) Melting Pt (deg C): 151.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-007 (Modified Grain method) Subcooled liquid VP: 1.91E-005 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): 0.02555 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.654E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -2.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2816 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2169 (months ) Biowin4 (Primary Survey Model) : 3.1758 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0559 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2886 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): 0.00255 Pa (1.91E-005 mm Hg) Log Koa (Koawin est ): 8.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00118 Octanol/air (Koa) model: 0.000125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0408 Mackay model : 0.0861 Octanol/air (Koa) model: 0.00993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 513.9396 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.984 Min Ozone Reaction: OVERALL Ozone Rate Constant = 459.357483 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 3.592 Min Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 290.4 Log Koc: 2.463 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 = 4.261 (BCF = 1.823e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 0.000132 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.918 hours Half-Life from Model Lake : 260.6 hours (10.86 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.53 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000683 0.0535 1000 Water 1.99 1.44e+003 1000 Soil 34.3 2.88e+003 1000 Sediment 63.7 1.3e+004 0 Persistence Time: 4.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight