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- Double-bond stereo
- 3 of 3 defined stereocentres
4-Methoxy-2-methyl-6-{(2E)-3-methyl-4-[(1R,4aS,7aS)-4a,5',5',7a-tetramethyl-5,6,7,7a-tetrahydro-4aH,5'H-spiro[cyclopenta[c]pyran-1,2'-furan]-3-yl]-2-buten-1-yl}phenol
COc4cc(C\C=C(/C)CC/2=C/[C@]1(C)CCC[C@]1(C)[C@]3(O\2)/C=C\C(C)(C)O3)c(O)c(C)c4
InChI=1S/C28H38O4/c1-19(9-10-21-17-22(30-7)16-20(2)24(21)29)15-23-18-26(5)11-8-12-27(26,6)28(31-23)14-13-25(3,4)32-28/h9,13-14,16-18,29H,8,10-12,15H2,1-7H3/b19-9+/t26-,27-,28-/m0/s1
QLZXRBQCYQJZLU-GAWWNQCXSA-N
CSID:10481391, http://www.chemspider.com/Chemical-Structure.10481391.html (accessed 00:17, Jun 27, 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) = 9.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.91 (Adapted Stein & Brown method) Melting Pt (deg C): 213.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-011 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.0001229 log Kow used: 9.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.357E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.06 (KowWin est) Log Kaw used: -7.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5346 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2126 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5614 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0782 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5466 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): 3.95E-007 Pa (2.96E-009 mm Hg) Log Koa (Koawin est ): 16.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6 Octanol/air (Koa) model: 3.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 359.4120 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.427 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.862499 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.773 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.441E+005 Log Koc: 5.388 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 = 1.991 (BCF = 97.85) log Kow used: 9.06 (estimated) Volatilization from Water: Henry LC: 1.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.557E+005 hours (2.732E+004 days) Half-Life from Model Lake : 7.153E+006 hours (2.981E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00139 0.315 1000 Water 0.749 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
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