- Double-bond stereo
- 5 of 5 defined stereocentres
(5Z)-4-Methoxy-3-methyl-5-[(1R,9S,10R,11R,12S)-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0~1,11~.0~5,10~]pentadec-13-ylidene]-2(5H)-furanone
C[C@H]\1[C@@H]2[C@@H]3[C@@H]4CCCN3CCC[C@@]2(O4)O/C1=C\5/C(=C(C(=O)O5)C)OC
InChI=1S/C19H25NO5/c1-10-13-14-12-6-4-8-20(14)9-5-7-19(13,24-12)25-16(10)17-15(22-3)11(2)18(21)23-17/h10,12-14H,4-9H2,1-3H3/b17-16-/t10-,12-,13+,14-,19+/m0/s1
LXAQGNNSRKLTLE-KDZIKLRDSA-N
CSID:9210593, http://www.chemspider.com/Chemical-Structure.9210593.html (accessed 12:30, Apr 20, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.94 (Adapted Stein & Brown method) Melting Pt (deg C): 191.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.63E-009 (Modified Grain method) Subcooled liquid VP: 3.7E-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): 9543 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6845.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.176E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -9.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6749 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0787 (months ) Biowin4 (Primary Survey Model) : 3.1048 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1789 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9739 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): 4.93E-005 Pa (3.7E-007 mm Hg) Log Koa (Koawin est ): 10.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0608 Octanol/air (Koa) model: 0.00875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.687 Mackay model : 0.829 Octanol/air (Koa) model: 0.412 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.4484 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.657 Min Ozone Reaction: OVERALL Ozone Rate Constant = 855.562500 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.929 Min Fraction sorbed to airborne particulates (phi): 0.758 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.19 Log Koc: 1.559 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 = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 6.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.664E+008 hours (6.931E+006 days) Half-Life from Model Lake : 1.815E+009 hours (7.562E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000247 0.0311 1000 Water 44.4 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.18e+003 hr
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