Try beta.chemspider
- 1 of 1 defined stereocentres
(9R)-16,17-Dimethoxytricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,15-triol
COc1c-2cc(c(c1OC)O)CCCC[C@H](CCc3ccc(c2c3)O)O
InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1
SBGBAZQAEOWGFT-OAHLLOKOSA-N
CSID:142086, http://www.chemspider.com/Chemical-Structure.142086.html (accessed 22:53, Apr 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.86 (Adapted Stein & Brown method) Melting Pt (deg C): 226.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-013 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 1.708 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-018 atm-m3/mole Group Method: 7.22E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.694E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -16.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3404 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4139 (weeks-months) Biowin4 (Primary Survey Model) : 3.5566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3395 Biowin6 (MITI Non-Linear Model): 0.1082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2613 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): 3.24E-009 Pa (2.43E-011 mm Hg) Log Koa (Koawin est ): 20.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 926 Octanol/air (Koa) model: 5.82E+007 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 = 104.5874 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 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 = 2.445 (BCF = 278.9) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 7.22E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.535E+013 hours (6.397E+011 days) Half-Life from Model Lake : 1.675E+014 hours (6.979E+012 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 2.81e-005 2.46 1000 Water 10.8 900 1000 Soil 86 1.8e+003 1000 Sediment 3.15 8.1e+003 0 Persistence Time: 1.9e+003 hr
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