Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(4E)-6-(2-Hydroxy-5-methoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methyl-4-hexen-2-one
C[C@]2(CC(=O)CC(\C)=C\Cc1cc(OC)cc(C)c1O)CCC[C@@]2(C)C(=O)CCC(C)(C)O
InChI=1S/C28H42O5/c1-19(9-10-21-17-23(33-7)16-20(2)25(21)31)15-22(29)18-27(5)12-8-13-28(27,6)24(30)11-14-26(3,4)32/h9,16-17,31-32H,8,10-15,18H2,1-7H3/b19-9+/t27-,28+/m1/s1
CBINKYHDZAVWSM-LTKVYADSSA-N
CSID:8941640, http://www.chemspider.com/Chemical-Structure.8941640.html (accessed 14:22, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.58 (Adapted Stein & Brown method) Melting Pt (deg C): 233.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-014 (Modified Grain method) Subcooled liquid VP: 7.39E-012 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): 0.163 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.536E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -15.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3481 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3529 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6610 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3132 Biowin6 (MITI Non-Linear Model): 0.0455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1831 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): 9.85E-010 Pa (7.39E-012 mm Hg) Log Koa (Koawin est ): 20.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+003 Octanol/air (Koa) model: 1.98E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.9215 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.122E+004 Log Koc: 4.050 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 = 3.805 (BCF = 6381) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 2.15E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.832E+013 hours (2.43E+012 days) Half-Life from Model Lake : 6.362E+014 hours (2.651E+013 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 4.38e-006 0.421 1000 Water 1.39 4.32e+003 1000 Soil 63.2 8.64e+003 1000 Sediment 35.4 3.89e+004 0 Persistence Time: 1.25e+004 hr
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