Try beta.chemspider
- Double-bond stereo
- 6 of 7 defined stereocentres
(5Z)-5-{(4R,5S,6S,8R,9R,13S)-9-[(1E)-1-Buten-1-yl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.0~1,5~.0~6,10~.0~9,13~]tetradec-3-ylidene}-4-methoxy-3-methyl-2(5H)-furanone
CC/C=C/[C@]12[C@@H]3CCN1[C@H]4C[C@H]2OC35[C@H]4[C@H](/C(=C/6\C(=C(C(=O)O6)C)OC)/O5)C
InChI=1S/C22H27NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h6,8,11,13-16H,5,7,9-10H2,1-4H3/b8-6+,19-18-/t11-,13+,14+,15-,16+,21-,22?/m1/s1
XNUWGEPKIOWLHQ-HKDWQUIESA-N
CSID:10269744, http://www.chemspider.com/Chemical-Structure.10269744.html (accessed 04:33, Apr 27, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.56 (Adapted Stein & Brown method) Melting Pt (deg C): 203.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method) Subcooled liquid VP: 8.01E-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): 7861 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 151.24 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 : 5.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.581E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -9.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7686 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0808 (months ) Biowin4 (Primary Survey Model) : 3.1655 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1488 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4270 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): 1.07E-005 Pa (8.01E-008 mm Hg) Log Koa (Koawin est ): 10.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.281 Octanol/air (Koa) model: 0.00652 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.9093 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 331.5093 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.776 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.230 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 856.131226 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 856.700012 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.928 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.926 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 210.1 Log Koc: 2.322 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: 0.81 (estimated) Volatilization from Water: Henry LC: 5.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.932E+008 hours (8.05E+006 days) Half-Life from Model Lake : 2.108E+009 hours (8.781E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000681 0.0309 1000 Water 47.6 1.44e+003 1000 Soil 52.3 2.88e+003 1000 Sediment 0.0985 1.3e+004 0 Persistence Time: 1.02e+003 hr
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