Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,10S,11R)-11-Methyl-12,13-dioxatricyclo[8.2.1.0~2,7~]trideca-2,4,6,8-tetraen-3-ol
C[C@@H]1[C@@H]2C=Cc3cccc(c3[C@H](O1)O2)O
InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3/t7-,10+,12-/m1/s1
MQNPAODYALMZAI-INNHCVQGSA-N
CSID:552462, http://www.chemspider.com/Chemical-Structure.552462.html (accessed 13:59, May 21, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.01 (Adapted Stein & Brown method) Melting Pt (deg C): 101.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-005 (Modified Grain method) Subcooled liquid VP: 0.000183 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): 7367 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5718.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.185E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -8.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0714 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7869 (weeks ) Biowin4 (Primary Survey Model) : 3.5733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2243 Biowin6 (MITI Non-Linear Model): 0.0656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0014 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): 0.0244 Pa (0.000183 mm Hg) Log Koa (Koawin est ): 10.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000123 Octanol/air (Koa) model: 0.00328 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00442 Mackay model : 0.00974 Octanol/air (Koa) model: 0.208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5881 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.092 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.53 Log Koc: 1.952 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 = 0.501 (BCF = 3.17) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 6.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26E+007 hours (5.25E+005 days) Half-Life from Model Lake : 1.375E+008 hours (5.728E+006 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.00137 1.05 1000 Water 28.4 360 1000 Soil 71.5 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 654 hr
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