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- Double-bond stereo
- 4 of 4 defined stereocentres
(2S,3R,4aR,9aR)-7-{(E)-2-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3-diol
CC(=CCc1c(cc(cc1O)/C=C/c2cc3c(c(c2)OC)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)C
InChI=1S/C30H38O6/c1-17(2)7-10-21-22(31)12-19(13-23(21)32)9-8-18-11-20-15-26-29(3,4)28(34)24(33)16-30(26,5)36-27(20)25(14-18)35-6/h7-9,11-14,24,26,28,31-34H,10,15-16H2,1-6H3/b9-8+/t24-,26-,28-,30-/m1/s1
IYHZCJNEODJYKB-DMCZWXATSA-N
CSID:17273700, http://www.chemspider.com/Chemical-Structure.17273700.html (accessed 23:48, Apr 26, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.09 (Adapted Stein & Brown method) Melting Pt (deg C): 279.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-018 (Modified Grain method) Subcooled liquid VP: 1.36E-015 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): 0.00297 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.602E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -17.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0664 Biowin2 (Non-Linear Model) : 0.9040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8486 (months ) Biowin4 (Primary Survey Model) : 3.1827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2166 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3743 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): 1.81E-013 Pa (1.36E-015 mm Hg) Log Koa (Koawin est ): 24.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+007 Octanol/air (Koa) model: 1.36E+012 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 = 382.6936 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 390.2936 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.123 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.732 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 55.599998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 68.199997 E-17 cm3/molecule-sec [Trans-] Half-Life = 29.681 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 24.197 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.814E+005 Log Koc: 5.259 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 = 4.780 (BCF = 6.027e+004) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 4.62E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.818E+016 hours (1.174E+015 days) Half-Life from Model Lake : 3.075E+017 hours (1.281E+016 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.000129 0.285 1000 Water 1.3 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 56.2 1.3e+004 0 Persistence Time: 6.03e+003 hr
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