Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2Z,5S,11R)-11-Isopropenyl-3,14-dimethyl-6,16-dioxatricyclo[11.2.1.1~5,8~]heptadeca-1(15),2,8(17),13-tetraen-7-one
Cc1cc/2oc1C[C@@H](CCC3=C[C@H](C/C(=C2)/C)OC3=O)C(=C)C
InChI=1S/C20H24O3/c1-12(2)15-5-6-16-10-18(23-20(16)21)8-13(3)7-17-9-14(4)19(11-15)22-17/h7,9-10,15,18H,1,5-6,8,11H2,2-4H3/b13-7-/t15-,18+/m1/s1
TTZXKHUXCFKQHN-FARDUWICSA-N
CSID:10267086, http://www.chemspider.com/Chemical-Structure.10267086.html (accessed 02:27, May 2, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.25 (Adapted Stein & Brown method) Melting Pt (deg C): 156.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-008 (Modified Grain method) Subcooled liquid VP: 1.69E-006 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): 0.1208 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -3.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8823 Biowin2 (Non-Linear Model) : 0.9782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4993 (weeks-months) Biowin4 (Primary Survey Model) : 3.4889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2301 Biowin6 (MITI Non-Linear Model): 0.0415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3154 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): 0.000225 Pa (1.69E-006 mm Hg) Log Koa (Koawin est ): 8.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0133 Octanol/air (Koa) model: 0.000202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.325 Mackay model : 0.516 Octanol/air (Koa) model: 0.0159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.4640 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.631 Min Ozone Reaction: OVERALL Ozone Rate Constant = 97.318748 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 16.957 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.319E+005 Log Koc: 5.120 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 = 3.749 (BCF = 5610) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 1.79E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 59.62 hours (2.484 days) Half-Life from Model Lake : 798.6 hours (33.27 days) Removal In Wastewater Treatment: Total removal: 90.95 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.16 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 0.00492 0.212 1000 Water 5.17 900 1000 Soil 40.4 1.8e+003 1000 Sediment 54.4 8.1e+003 0 Persistence Time: 2.15e+003 hr
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