Try beta.chemspider
- 2 of 2 defined stereocentres
(6aR,10aR)-1-Methoxy-6,6,9-trimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene
CCCCCCC(C)(C)c1cc2c(c(c1)OC)[C@@H]3CC(=CC[C@H]3C(O2)(C)C)C
InChI=1S/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h12,16-17,20-21H,8-11,13-15H2,1-7H3/t20-,21-/m1/s1
SUFMHSFGODDLKI-NHCUHLMSSA-N
CSID:4470734, http://www.chemspider.com/Chemical-Structure.4470734.html (accessed 19:57, 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) = 10.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.87 (Adapted Stein & Brown method) Melting Pt (deg C): 167.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-008 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 1.073e-005 log Kow used: 10.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2781e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-004 atm-m3/mole Group Method: 3.54E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.325E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.01 (KowWin est) Log Kaw used: -1.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6235 Biowin2 (Non-Linear Model) : 0.7346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0322 (months ) Biowin4 (Primary Survey Model) : 3.3407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4084 Biowin6 (MITI Non-Linear Model): 0.1218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7675 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): 0.000195 Pa (1.46E-006 mm Hg) Log Koa (Koawin est ): 11.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0154 Octanol/air (Koa) model: 0.143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.358 Mackay model : 0.552 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 311.6257 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.713 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.246E+006 Log Koc: 6.352 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 = 0.683 (BCF = 4.824) log Kow used: 10.01 (estimated) Volatilization from Water: Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.326 hours Half-Life from Model Lake : 189.8 hours (7.909 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00365 0.36 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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