Try beta.chemspider
- Double-bond stereo
3-Hydroxy-6-isopropenyl-9-methyl-15-oxatricyclo[11.3.2.0~5,16~]octadeca-1(16),2,4,9,13(18)-pentaen-14-one
O=C\2Oc1c3cc(O)cc1C/C=C/2CC/C=C(\C)CCC3\C(=C)C
InChI=1S/C21H24O3/c1-13(2)18-10-7-14(3)5-4-6-15-8-9-16-11-17(22)12-19(18)20(16)24-21(15)23/h5,8,11-12,18,22H,1,4,6-7,9-10H2,2-3H3/b14-5-
PBYHWKJRJDNBLE-RZNTYIFUSA-N
CSID:9740805, http://www.chemspider.com/Chemical-Structure.9740805.html (accessed 14:25, Jul 1, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.74 (Adapted Stein & Brown method) Melting Pt (deg C): 187.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35E-012 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 1.129 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.535E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -4.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9260 Biowin2 (Non-Linear Model) : 0.9734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7824 (weeks ) Biowin4 (Primary Survey Model) : 3.7381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4009 Biowin6 (MITI Non-Linear Model): 0.1065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0202 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): 6.31E-008 Pa (4.73E-010 mm Hg) Log Koa (Koawin est ): 8.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.6 Octanol/air (Koa) model: 0.000148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.0117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 446.0045 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.267 Min Ozone Reaction: OVERALL Ozone Rate Constant = 85.991257 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.191 Min 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 : 4651 Log Koc: 3.668 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 = 2.810 (BCF = 645.5) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 1.47E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 719.2 hours (29.97 days) Half-Life from Model Lake : 7997 hours (333.2 days) Removal In Wastewater Treatment: Total removal: 59.17 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.59 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0194 0.206 1000 Water 21.7 360 1000 Soil 68.8 720 1000 Sediment 9.46 3.24e+003 0 Persistence Time: 507 hr
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