Try beta.chemspider
- 5 of 5 defined stereocentres
3-{[(4aR,6aR,7R,10aR,10bS)-6a,10b-Dimethyl-8-methylene-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one
CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC=CO4)C)C)OC)C
InChI=1S/C25H34O4/c1-15-8-9-20-24(4,12-10-21-25(20,5)11-7-13-28-21)19(15)14-18-22(26)16(2)17(3)29-23(18)27-6/h7,13,19-21H,1,8-12,14H2,2-6H3/t19-,20-,21-,24-,25+/m1/s1
SCHPGLGCBCJZKD-YYHYCTJNSA-N
CSID:8986204, http://www.chemspider.com/Chemical-Structure.8986204.html (accessed 22:18, Apr 26, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.19 (Adapted Stein & Brown method) Melting Pt (deg C): 196.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.16E-009 (Modified Grain method) Subcooled liquid VP: 5.82E-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): 0.1061 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6403 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 : 4.41E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.527E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -4.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8453 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8457 (months ) Biowin4 (Primary Survey Model) : 2.9144 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0040 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1437 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): 7.76E-005 Pa (5.82E-007 mm Hg) Log Koa (Koawin est ): 9.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0387 Octanol/air (Koa) model: 0.00231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.583 Mackay model : 0.756 Octanol/air (Koa) model: 0.156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.2905 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.931250 E-17 cm3/molecule-sec Half-Life = 0.041 Days (at 7E11 mol/cm3) Half-Life = 59.082 Min Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 457.6 Log Koc: 2.660 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 = 3.330 (BCF = 2137) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 4.41E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2652 hours (110.5 days) Half-Life from Model Lake : 2.91E+004 hours (1213 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.00981 0.518 1000 Water 7.26 1.44e+003 1000 Soil 56.5 2.88e+003 1000 Sediment 36.2 1.3e+004 0 Persistence Time: 2.48e+003 hr
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