Try beta.chemspider
- 9 of 9 defined stereocentres
(3bR,6aR,7aR,8S,9R,11aS,12aR,12bR,14aR)-6-(Hydroxymethyl)-3-isopropyl-12b,14a-dimethyl-1,2,3b,4,6a,7a,9,10,11a,12a,12b,13,14,14a-tetradecahydro-8H-indeno[4',5':6,7]cyclohepta[1,2-b]pyrano[3,2-e][1,4]d ioxine-8,9-diol
O[C@@H]3CO[C@H]4O[C@@H]5[C@@]2(CC[C@@]1(/C(=C(/C(C)C)CC1)[C@H]2C/C=C(/CO)[C@H]5O[C@@H]4[C@H]3O)C)C
InChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1
DMPGFSQMXITJPT-ZCKYJUNOSA-N
CSID:8427864, http://www.chemspider.com/Chemical-Structure.8427864.html (accessed 17:59, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.19 (Adapted Stein & Brown method) Melting Pt (deg C): 233.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-015 (Modified Grain method) Subcooled liquid VP: 6.61E-013 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): 18.55 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6226e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -11.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3931 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2685 (weeks-months) Biowin4 (Primary Survey Model) : 3.2730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2544 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1814 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): 8.81E-011 Pa (6.61E-013 mm Hg) Log Koa (Koawin est ): 14.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+004 Octanol/air (Koa) model: 44.3 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 = 298.3973 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.808 Min Ozone Reaction: OVERALL Ozone Rate Constant = 131.725006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.528 Min 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 : 26.72 Log Koc: 1.427 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 = 1.105 (BCF = 12.74) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 2.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.11E+010 hours (1.712E+009 days) Half-Life from Model Lake : 4.483E+011 hours (1.868E+010 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.00857 0.168 1000 Water 24.7 900 1000 Soil 75.1 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 925 hr
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