Try beta.chemspider
- 2 of 2 defined stereocentres
(2S,4R)-5,7-Dimethoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-4-chromanol
CC(=CCc1c(cc(c2c1O[C@@H](C[C@H]2O)c3ccccc3)OC)OC)C
InChI=1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1
ADIMMCHZVYYGPW-MSOLQXFVSA-N
CSID:390964, http://www.chemspider.com/Chemical-Structure.390964.html (accessed 17:34, May 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.30 (Adapted Stein & Brown method) Melting Pt (deg C): 184.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-011 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 0.3046 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.982E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -9.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3160 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3487 (weeks-months) Biowin4 (Primary Survey Model) : 3.6335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4061 Biowin6 (MITI Non-Linear Model): 0.2191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5811 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): 2.81E-007 Pa (2.11E-009 mm Hg) Log Koa (Koawin est ): 15.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.7 Octanol/air (Koa) model: 323 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.2258 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.508 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.079E+004 Log Koc: 4.488 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 = 3.620 (BCF = 4170) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 7.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.456E+008 hours (6.067E+006 days) Half-Life from Model Lake : 1.588E+009 hours (6.619E+007 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.00579 0.359 1000 Water 5.92 900 1000 Soil 47.7 1.8e+003 1000 Sediment 46.4 8.1e+003 0 Persistence Time: 2.22e+003 hr
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