Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-3-(3,4-Dimethoxyphenyl)-4',4',6,6-tetramethyl-3,5,6,7-tetrahydro-2'H,4H,6'H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4,6'-trione
CC1(CC2=C([C@@H](C3(O2)C(=O)CC(CC3=O)(C)C)c4ccc(c(c4)OC)OC)C(=O)C1)C
InChI=1S/C25H30O6/c1-23(2)10-15(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)14-7-8-16(29-5)17(9-14)30-6/h7-9,22H,10-13H2,1-6H3/t22-/m0/s1
LWEOGRXFPIITSY-QFIPXVFZSA-N
CSID:943393, http://www.chemspider.com/Chemical-Structure.943393.html (accessed 18:17, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.04 (Adapted Stein & Brown method) Melting Pt (deg C): 228.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-011 (Modified Grain method) Subcooled liquid VP: 3.97E-009 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): 0.3422 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0383 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 : 2.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.297E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -12.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0157 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3531 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7814 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4875 Biowin6 (MITI Non-Linear Model): 0.1340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5686 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): 5.29E-007 Pa (3.97E-009 mm Hg) Log Koa (Koawin est ): 17.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67 Octanol/air (Koa) model: 6.38E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.7348 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.699 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1795 Log Koc: 3.254 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 = 2.714 (BCF = 517.8) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.779E+011 hours (1.991E+010 days) Half-Life from Model Lake : 5.214E+012 hours (2.172E+011 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 1.37e-006 0.485 1000 Water 3.65 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.68 3.89e+004 0 Persistence Time: 8.5e+003 hr
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