Try beta.chemspider
- Double-bond stereo
8-Hydroxy-2-methyl-1-[(3E)-3-nonen-1-yl]-4a,7,8,9,9a,9b-hexahydrocyclopenta[f]chromen-5(3H)-one
CCCCC/C=C/CCC1=C(COC2C1C3CC(CC3=CC2=O)O)C
InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-18-15(2)14-25-22-20(24)12-16-11-17(23)13-19(16)21(18)22/h7-8,12,17,19,21-23H,3-6,9-11,13-14H2,1-2H3/b8-7+
KBCHKCARALURDZ-BQYQJAHWSA-N
CSID:4948120, http://www.chemspider.com/Chemical-Structure.4948120.html (accessed 05:29, Apr 27, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.24 (Adapted Stein & Brown method) Melting Pt (deg C): 179.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.2746 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41089 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 : 1.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.717E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -7.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5102 Biowin2 (Non-Linear Model) : 0.0571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8650 (weeks ) Biowin4 (Primary Survey Model) : 3.7173 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3924 Biowin6 (MITI Non-Linear Model): 0.0575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4240 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): 5.65E-007 Pa (4.24E-009 mm Hg) Log Koa (Koawin est ): 13.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31 Octanol/air (Koa) model: 2.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.4876 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 296.0876 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.695 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.010 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 140.393753 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 147.393753 E-17 cm3/molecule-sec [Trans-] Half-Life = 11.754 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 11.196 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1079 Log Koc: 3.033 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 = 3.715 (BCF = 5186) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 1.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.625E+005 hours (3.594E+004 days) Half-Life from Model Lake : 9.409E+006 hours (3.92E+005 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.00924 0.161 1000 Water 9.97 360 1000 Soil 42.2 720 1000 Sediment 47.8 3.24e+003 0 Persistence Time: 827 hr
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