- 3 of 3 defined stereocentres
(6alpha,8alpha)-2,3,10,11-Tetramethoxy-16-methylrheadan-8-ol
CN1CCc2cc(c(cc2[C@H]3[C@H]1c4ccc(c(c4[C@@H](O3)O)OC)OC)OC)OC
InChI=1S/C22H27NO6/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)20-19(23)13-6-7-15(25-2)21(28-5)18(13)22(24)29-20/h6-7,10-11,19-20,22,24H,8-9H2,1-5H3/t19-,20+,22-/m1/s1
CJYNYVSDQZLRSG-RZUBCFFCSA-N
CSID:146110, http://www.chemspider.com/Chemical-Structure.146110.html (accessed 08:43, Apr 20, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.53 (Adapted Stein & Brown method) Melting Pt (deg C): 214.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 1.36E-010 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): 9416 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 223.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.293E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -16.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7448 Biowin2 (Non-Linear Model) : 0.9124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9012 (months ) Biowin4 (Primary Survey Model) : 3.3402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3462 Biowin6 (MITI Non-Linear Model): 0.0963 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5733 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-008 Pa (1.36E-010 mm Hg) Log Koa (Koawin est ): 17.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 165 Octanol/air (Koa) model: 8.11E+004 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 = 269.4492 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.581 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 4385 Log Koc: 3.642 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: 0.60 (estimated) Volatilization from Water: Henry LC: 2.95E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.977E+015 hours (1.657E+014 days) Half-Life from Model Lake : 4.338E+016 hours (1.808E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.04e-008 0.953 1000 Water 46.8 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.22e+003 hr
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