Try beta.chemspider
3-Methoxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-1(4H)-picenone
CC1C(=CC(=O)C2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)OC
InChI=1S/C31H50O2/c1-20-22(33-9)18-21(32)25-28(20,5)11-10-23-29(25,6)15-17-31(8)24-19-26(2,3)12-13-27(24,4)14-16-30(23,31)7/h18,20,23-25H,10-17,19H2,1-9H3
XYMZNRSXQZLQTI-UHFFFAOYSA-N
CSID:515409, http://www.chemspider.com/Chemical-Structure.515409.html (accessed 04:51, Apr 29, 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) = 8.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.13 (Adapted Stein & Brown method) Melting Pt (deg C): 199.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-009 (Modified Grain method) Subcooled liquid VP: 4.2E-007 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): 0.0001587 log Kow used: 8.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016031 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.311E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.13 (KowWin est) Log Kaw used: -2.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9131 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8904 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2391 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1214 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5304 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): 5.6E-005 Pa (4.2E-007 mm Hg) Log Koa (Koawin est ): 10.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0536 Octanol/air (Koa) model: 0.0107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.811 Octanol/air (Koa) model: 0.462 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.3659 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.503E+006 Log Koc: 6.177 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 = 3.262 (BCF = 1830) log Kow used: 8.13 (estimated) Volatilization from Water: Henry LC: 7.55E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 18.71 hours Half-Life from Model Lake : 382.9 hours (15.96 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00594 1.41 1000 Water 0.749 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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