Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
2-Methoxy-3,5-dimethyl-6-{(2R,5Z)-5-[(2E)-2-methyl-3-(4-nitrophenyl)-2-propen-1-ylidene]tetrahydro-2-furanyl}-4H-pyran-4-one
Cc1c(=O)c(c(oc1[C@H]2CC/C(=C/C(=C/c3ccc(cc3)[N+](=O)[O-])/C)/O2)OC)C
InChI=1S/C22H23NO6/c1-13(11-16-5-7-17(8-6-16)23(25)26)12-18-9-10-19(28-18)21-14(2)20(24)15(3)22(27-4)29-21/h5-8,11-12,19H,9-10H2,1-4H3/b13-11+,18-12-/t19-/m1/s1
OGUMLESFFBGVOO-VJDLAWOBSA-N
CSID:4940851, http://www.chemspider.com/Chemical-Structure.4940851.html (accessed 01:50, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.75 (Adapted Stein & Brown method) Melting Pt (deg C): 219.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-011 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.1065 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.444E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -8.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7820 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1028 (months ) Biowin4 (Primary Survey Model) : 3.1145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4369 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5893 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (Koawin est ): 12.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: 2.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 438.9720 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.544 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2072.687500 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.796 Min Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.3 Log Koc: 1.979 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 = 2.983 (BCF = 960.9) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 1.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.73E+006 hours (3.221E+005 days) Half-Life from Model Lake : 8.433E+007 hours (3.514E+006 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.000314 0.013 1000 Water 10.4 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 19.5 1.3e+004 0 Persistence Time: 1.98e+003 hr
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