- Double-bond stereo
- 1 of 2 defined stereocentres
(8E,13S)-12-(2-Hydroxy-2-propanyl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
C/C/1=C\CCC2=C[C@@H](C(CC/C(=C/CC1)/C)C(C)(C)O)OC2=O
InChI=1S/C20H30O3/c1-14-7-5-8-15(2)11-12-17(20(3,4)22)18-13-16(10-6-9-14)19(21)23-18/h8-9,13,17-18,22H,5-7,10-12H2,1-4H3/b14-9+,15-8+/t17?,18-/m0/s1
VIPUZYFCPBOJJF-UNIGNBCPSA-N
CSID:10477856, http://www.chemspider.com/Chemical-Structure.10477856.html (accessed 14:58, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.18 (Adapted Stein & Brown method) Melting Pt (deg C): 161.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-010 (Modified Grain method) Subcooled liquid VP: 1.04E-008 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): 2.666 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.523E-011 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) : 0.5862 Biowin2 (Non-Linear Model) : 0.6991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4235 (weeks-months) Biowin4 (Primary Survey Model) : 3.4638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3458 Biowin6 (MITI Non-Linear Model): 0.0655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3934 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.7040 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.646 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): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3325 Log Koc: 3.522 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 = 2.965 (BCF = 922.5) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 6.52E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.602E+007 hours (6.674E+005 days) Half-Life from Model Lake : 1.747E+008 hours (7.281E+006 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.00772 0.256 1000 Water 12.8 900 1000 Soil 69.9 1.8e+003 1000 Sediment 17.3 8.1e+003 0 Persistence Time: 1.38e+003 hr
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