Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2Z,4E)-N-{(1E)-3-[(3S,5R,6S,8E)-5,14-Dihydroxy-6-methyl-1-oxo-3,4,5,6,7,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-1-propen-1-yl}-2,4-heptadienamide
O=C1O[C@H](C[C@@H](O)[C@H](C/C=C/Cc2cccc(O)c12)C)C\C=C\NC(=O)/C=C\C=C\CC
InChI=1S/C26H33NO5/c1-3-4-5-6-16-24(30)27-17-10-14-21-18-23(29)19(2)11-7-8-12-20-13-9-15-22(28)25(20)26(31)32-21/h4-10,13,15-17,19,21,23,28-29H,3,11-12,14,18H2,1-2H3,(H,27,30)/b5-4+,8-7+,16-6-,17-10+/t19-,21-,23+/m0/s1
VFCUJHFLFHQCRD-KWMMVOCGSA-N
CSID:9628303, http://www.chemspider.com/Chemical-Structure.9628303.html (accessed 18:56, May 21, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.19 (Adapted Stein & Brown method) Melting Pt (deg C): 293.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-019 (Modified Grain method) Subcooled liquid VP: 6.87E-016 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): 0.2068 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Acrylamides Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.980E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -13.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3603 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7536 (weeks ) Biowin4 (Primary Survey Model) : 4.0176 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2951 Biowin6 (MITI Non-Linear Model): 0.0200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8893 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): 9.16E-014 Pa (6.87E-016 mm Hg) Log Koa (Koawin est ): 18.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+007 Octanol/air (Koa) model: 1.29E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.0287 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 249.5887 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 25.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 26.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.065 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.042 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.142E+005 Log Koc: 5.058 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 = 3.360 (BCF = 2293) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 8.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.411E+012 hours (5.879E+010 days) Half-Life from Model Lake : 1.539E+013 hours (6.413E+011 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.0379 0.528 1000 Water 15.1 360 1000 Soil 54.4 720 1000 Sediment 30.5 3.24e+003 0 Persistence Time: 650 hr
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