Try beta.chemspider
- 3 of 3 defined stereocentres
(7S,8R,9R)-9-(1,3-Benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydronaphtho[1,2-d][1,3]dioxole
C[C@H]1Cc2ccc3c(c2[C@H]([C@@H]1C)c4ccc5c(c4)OCO5)OCO3
InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1
HTUIKPYRGODLDO-VNBZBWLYSA-N
CSID:391231, http://www.chemspider.com/Chemical-Structure.391231.html (accessed 10:43, Jun 15, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.57 (Adapted Stein & Brown method) Melting Pt (deg C): 167.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-007 (Modified Grain method) Subcooled liquid VP: 6.92E-006 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): 20 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.972E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -3.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7963 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4477 (weeks-months) Biowin4 (Primary Survey Model) : 3.3408 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1187 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9614 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): 0.000923 Pa (6.92E-006 mm Hg) Log Koa (Koawin est ): 6.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00325 Octanol/air (Koa) model: 1.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.206 Octanol/air (Koa) model: 8.47E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 653.9589 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.776 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2063.165039 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.800 Min Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.03 Log Koc: 1.147 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 = 1.684 (BCF = 48.36) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 7.14E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 149.5 hours (6.23 days) Half-Life from Model Lake : 1782 hours (74.26 days) Removal In Wastewater Treatment: Total removal: 7.00 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.49 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00065 0.0129 1000 Water 18.8 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.537 8.1e+003 0 Persistence Time: 1.01e+003 hr
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