Try beta.chemspider
- 2 of 2 defined stereocentres
(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,10,10a-tetrahydro-1H-benzo[c]chromene-1,4(6H)-dione
CCCCCC1=CC(=O)C2=C(C1=O)OC([C@H]3[C@H]2CC(=CC3)C)(C)C
InChI=1S/C21H28O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9,12,15-16H,5-8,10-11H2,1-4H3/t15-,16-/m1/s1
GOZGLSHDDOJPJS-HZPDHXFCSA-N
CSID:9545797, http://www.chemspider.com/Chemical-Structure.9545797.html (accessed 11:57, Apr 24, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.92 (Adapted Stein & Brown method) Melting Pt (deg C): 176.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-008 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 0.05778 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.098E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -6.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1820 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5059 (weeks-months) Biowin4 (Primary Survey Model) : 3.4353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3156 Biowin6 (MITI Non-Linear Model): 0.0506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3794 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): 0.000475 Pa (3.56E-006 mm Hg) Log Koa (Koawin est ): 12.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00632 Octanol/air (Koa) model: 0.553 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.186 Mackay model : 0.336 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.9470 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.937 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.825001 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.121 Min Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 789.4 Log Koc: 2.897 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 = 3.952 (BCF = 8954) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 1.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.917E+004 hours (3715 days) Half-Life from Model Lake : 9.729E+005 hours (4.054E+004 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.00719 0.426 1000 Water 3.84 900 1000 Soil 36.5 1.8e+003 1000 Sediment 59.6 8.1e+003 0 Persistence Time: 2.57e+003 hr
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