Try beta.chemspider
- Double-bond stereo
13-Hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0~4,6~]octadec-9-en-16-one
CC1C2CCC3(C(O3)CC/C(=C/CCC(C(C2)OC1=O)(C)O)/C)C
InChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6-
WDEIQHZSEQJHHX-MLPAPPSSSA-N
CSID:4513928, http://www.chemspider.com/Chemical-Structure.4513928.html (accessed 10:05, Apr 26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.03 (Adapted Stein & Brown method) Melting Pt (deg C): 172.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-010 (Modified Grain method) Subcooled liquid VP: 8E-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): 1.617 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-010 atm-m3/mole Group Method: 1.20E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.544E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -8.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0463 Biowin2 (Non-Linear Model) : 0.0103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1629 (months ) Biowin4 (Primary Survey Model) : 3.2746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3873 Biowin6 (MITI Non-Linear Model): 0.0570 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9919 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): 1.07E-006 Pa (8E-009 mm Hg) Log Koa (Koawin est ): 12.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81 Octanol/air (Koa) model: 2.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.1361 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.042 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 310.4 Log Koc: 2.492 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 = 3.064 (BCF = 1159) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 1.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.452E+006 hours (2.272E+005 days) Half-Life from Model Lake : 5.947E+007 hours (2.478E+006 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.0099 0.489 1000 Water 9.35 1.44e+003 1000 Soil 68.2 2.88e+003 1000 Sediment 22.4 1.3e+004 0 Persistence Time: 2.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight