Try beta.chemspider
- 5 of 5 defined stereocentres
7-{[(1R,2S,4aS,6S,8aR)-2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one
C[C@@]12CC[C@@H](C([C@H]1CC[C@]([C@H]2COc3ccc4ccc(=O)oc4c3)(C)O)(C)C)O
InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m1/s1
WNANPKYNOALKIV-XJRISUEFSA-N
CSID:10047553, http://www.chemspider.com/Chemical-Structure.10047553.html (accessed 23:32, Apr 25, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.20 (Adapted Stein & Brown method) Melting Pt (deg C): 226.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-014 (Modified Grain method) Subcooled liquid VP: 6.54E-012 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): 6.484 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.649E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -7.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0094 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9692 (months ) Biowin4 (Primary Survey Model) : 3.1582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4280 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1409 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): 8.72E-010 Pa (6.54E-012 mm Hg) Log Koa (Koawin est ): 11.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44E+003 Octanol/air (Koa) model: 0.0259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.674 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.8731 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.941 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 Hrs 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 : 98.32 Log Koc: 1.993 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 = 1.708 (BCF = 51.08) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 3.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.744E+006 hours (1.56E+005 days) Half-Life from Model Lake : 4.084E+007 hours (1.702E+006 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.022 0.75 1000 Water 15.4 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.526 1.3e+004 0 Persistence Time: 1.57e+003 hr
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