- Double-bond stereo
- 1 of 1 defined stereocentres
2-[(2E,5E,7E,9R)-9-Hydroxy-3,7-dimethyl-2,5,7-decatrien-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-one
CC1=C(OC(=C(C1=O)C)OC)C/C=C(\C)/C/C=C/C(=C/[C@@H](C)O)/C
InChI=1S/C20H28O4/c1-13(8-7-9-14(2)12-15(3)21)10-11-18-16(4)19(22)17(5)20(23-6)24-18/h7,9-10,12,15,21H,8,11H2,1-6H3/b9-7+,13-10+,14-12+/t15-/m1/s1
ZMSSBNLNFAIVPK-MTGFRBBYSA-N
CSID:8768073, http://www.chemspider.com/Chemical-Structure.8768073.html (accessed 02:45, Jun 7, 2023)
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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.63 (Adapted Stein & Brown method) Melting Pt (deg C): 163.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-010 (Modified Grain method) Subcooled liquid VP: 1.33E-008 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): 1.636 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 128.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.356E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -6.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0601 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5847 (weeks-months) Biowin4 (Primary Survey Model) : 3.4559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0803 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8229 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): 1.77E-006 Pa (1.33E-008 mm Hg) Log Koa (Koawin est ): 11.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69 Octanol/air (Koa) model: 0.127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.91 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 375.7888 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.493 Min Ozone Reaction: OVERALL Ozone Rate Constant = 156.081253 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.573 Min Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.55 Log Koc: 1.313 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 = 3.081 (BCF = 1206) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 3.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.773E+005 hours (1.155E+004 days) Half-Life from Model Lake : 3.025E+006 hours (1.26E+005 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00491 0.14 1000 Water 12.5 900 1000 Soil 64.1 1.8e+003 1000 Sediment 23.5 8.1e+003 0 Persistence Time: 1.36e+003 hr
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