- 4 of 4 defined stereocentres
7-{[(1S,4aR,6S,8aS)-6-Hydroxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one
CC1=CC[C@@H]2[C@@]([C@H]1COc3ccc4ccc(=O)oc4c3)(CC[C@@H](C2(C)C)O)C
InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3/t18-,20-,21-,24+/m0/s1
MCTDXPDDZLFJHR-SODVOOIJSA-N
CSID:1400536, http://www.chemspider.com/Chemical-Structure.1400536.html (accessed 06:28, Mar 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.93 (Adapted Stein & Brown method) Melting Pt (deg C): 215.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-010 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): 3.714 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.558E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -6.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1831 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2212 (months ) Biowin4 (Primary Survey Model) : 3.3377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4005 Biowin6 (MITI Non-Linear Model): 0.0331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7601 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): 1.64E-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 10.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 0.00933 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.427 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 355.2378 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.679 Min Ozone Reaction: OVERALL Ozone Rate Constant = 47.860001 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.481 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 : 2188 Log Koc: 3.340 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 = 2.486 (BCF = 306.5) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 8.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+005 hours (5367 days) Half-Life from Model Lake : 1.405E+006 hours (5.855E+004 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00886 0.32 1000 Water 13 1.44e+003 1000 Soil 81.5 2.88e+003 1000 Sediment 5.49 1.3e+004 0 Persistence Time: 1.71e+003 hr
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