- Double-bond stereo
- 4 of 4 defined stereocentres
8-Hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,7E,9E,11E)-3,4,5,6,11-pentamethyl-7,9,11-tridecatrien-1-yl]-4H-chromen-4-one
C/C=C(\C)/C=C/C=C/[C@H](C)[C@H](C)[C@H](C)[C@H](C)CCc1c(c(=O)c2c(cc(c(c2o1)O)OC)OC)C
InChI=1S/C30H42O5/c1-10-18(2)13-11-12-14-19(3)21(5)22(6)20(4)15-16-24-23(7)28(31)27-25(33-8)17-26(34-9)29(32)30(27)35-24/h10-14,17,19-22,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,20+,21-,22+/m0/s1
UDPIGEIYWVCFED-RBWCRZADSA-N
CSID:4451358, http://www.chemspider.com/Chemical-Structure.4451358.html (accessed 02:33, Nov 29, 2023)
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) = 9.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.89 (Adapted Stein & Brown method) Melting Pt (deg C): 239.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-013 (Modified Grain method) Subcooled liquid VP: 9.46E-011 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): 4.532e-006 log Kow used: 9.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.432E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.73 (KowWin est) Log Kaw used: -8.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0361 Biowin2 (Non-Linear Model) : 0.9663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9921 (months ) Biowin4 (Primary Survey Model) : 3.4002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0171 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7317 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): 1.26E-008 Pa (9.46E-011 mm Hg) Log Koa (Koawin est ): 18.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 238 Octanol/air (Koa) model: 6.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 449.6945 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.125 Min Ozone Reaction: OVERALL Ozone Rate Constant = 49.627495 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.252 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.886E+006 Log Koc: 6.897 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 = 0.500 (BCF = 3.162) log Kow used: 9.73 (estimated) Volatilization from Water: Henry LC: 4.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.708E+007 hours (1.128E+006 days) Half-Life from Model Lake : 2.954E+008 hours (1.231E+007 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00283 0.281 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.7e+003 hr
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