Try beta.chemspider
- 5 of 5 defined stereocentres
[(3R,4aS,6aR,10aR,10bS)-4a,7,7,10a-Tetramethyl-3-vinyldodecahydro-1H-benzo[f]chromen-3-yl]methanol
C[C@@]12CCCC([C@H]1CC[C@]3([C@H]2CC[C@](O3)(CO)C=C)C)(C)C
InChI=1S/C20H34O2/c1-6-20(14-21)13-9-16-18(4)11-7-10-17(2,3)15(18)8-12-19(16,5)22-20/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19+,20+/m1/s1
CMXOSVFYCJCFHE-PPLKHSGQSA-N
CSID:169412, http://www.chemspider.com/Chemical-Structure.169412.html (accessed 15:06, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.40 (Adapted Stein & Brown method) Melting Pt (deg C): 137.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 1.922 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8348 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 : 4.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.371E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -5.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3227 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8247 (months ) Biowin4 (Primary Survey Model) : 2.9115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4660 Biowin6 (MITI Non-Linear Model): 0.1371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8994 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): 0.000205 Pa (1.54E-006 mm Hg) Log Koa (Koawin est ): 10.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0146 Octanol/air (Koa) model: 0.0148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.345 Mackay model : 0.539 Octanol/air (Koa) model: 0.541 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.8490 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1865 Log Koc: 3.271 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 = 3.157 (BCF = 1434) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 4.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.464E+004 hours (1027 days) Half-Life from Model Lake : 2.69E+005 hours (1.121E+004 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.0549 3.69 1000 Water 8.12 1.44e+003 1000 Soil 66.5 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 2.45e+003 hr
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