Try beta.chemspider
- Double-bond stereo
9-Acetoxy-7-hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)OC1/C=C(\C(CC(/C(=C\C2C1C(=C)C(=O)O2)/C)OC(=O)C)O)/C
InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-
LVPCBECJXWCROK-PFVBFNHDSA-N
CSID:4572260, http://www.chemspider.com/Chemical-Structure.4572260.html (accessed 15:32, Jun 16, 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) = 2.81 Log Kow (Exper. database match) = 1.16 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.69 (Adapted Stein & Brown method) Melting Pt (deg C): 156.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-012 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 950 log Kow used: 1.16 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.185E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (exp database) Log Kaw used: -11.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2363 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8860 (weeks ) Biowin4 (Primary Survey Model) : 4.0805 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8162 Biowin6 (MITI Non-Linear Model): 0.2731 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7962 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 12.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 0.624 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.6536 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 94.531250 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.457 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 : 4872 Log Koc: 3.688 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 = 0.193 (BCF = 1.56) log Kow used: 1.16 (expkow database) Volatilization from Water: Henry LC: 1.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.471E+009 hours (3.53E+008 days) Half-Life from Model Lake : 9.241E+010 hours (3.85E+009 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0112 0.228 1000 Water 36.4 360 1000 Soil 63.5 720 1000 Sediment 0.0757 3.24e+003 0 Persistence Time: 496 hr
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