- Double-bond stereo
- 1 of 2 defined stereocentres
2-[(8E,13S)-5,9-Dimethyl-15-oxo-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-12-yl]-2-propanyl acetate
C/C/1=C\CCC2=C[C@@H](C(CC/C(=C/CC1)/C)C(C)(C)OC(=O)C)OC2=O
InChI=1S/C22H32O4/c1-15-8-6-9-16(2)12-13-19(22(4,5)26-17(3)23)20-14-18(11-7-10-15)21(24)25-20/h9-10,14,19-20H,6-8,11-13H2,1-5H3/b15-10+,16-9+/t19?,20-/m0/s1
JRHSHBMAWLBQTD-YANDCLBWSA-N
CSID:10477857, http://www.chemspider.com/Chemical-Structure.10477857.html (accessed 15:28, Mar 28, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.28 (Adapted Stein & Brown method) Melting Pt (deg C): 168.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-008 (Modified Grain method) Subcooled liquid VP: 3.24E-007 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): 0.06384 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.950E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7404 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4708 (weeks-months) Biowin4 (Primary Survey Model) : 3.6321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5649 Biowin6 (MITI Non-Linear Model): 0.1970 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3011 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): 4.32E-005 Pa (3.24E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0694 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.715 Mackay model : 0.847 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.3641 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.057E+004 Log Koc: 4.485 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 = 3.739 (BCF = 5484) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 7.95E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.398E+004 hours (582.7 days) Half-Life from Model Lake : 1.527E+005 hours (6363 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.00557 0.259 1000 Water 5.3 900 1000 Soil 39.8 1.8e+003 1000 Sediment 54.9 8.1e+003 0 Persistence Time: 2.2e+003 hr
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