Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(4S,5S,7Z,9R,10S)-4,5,13-Trihydroxy-15-methoxy-9,10-dimethyl-4,5,9,10-tetrahydro-2H-11,1-benzoxazacyclotetradecine-2,6,12(1H,3H)-trione
C[C@@H]1/C=C\C(=O)[C@H]([C@H](CC(=O)NC2=C(C(=CC(=C2)OC)O)C(=O)O[C@H]1C)O)O
InChI=1S/C19H23NO8/c1-9-4-5-13(21)18(25)15(23)8-16(24)20-12-6-11(27-3)7-14(22)17(12)19(26)28-10(9)2/h4-7,9-10,15,18,22-23,25H,8H2,1-3H3,(H,20,24)/b5-4-/t9-,10+,15+,18-/m1/s1
NLQIYBZZANXCBC-NMGOXEERSA-N
CSID:8348379, http://www.chemspider.com/Chemical-Structure.8348379.html (accessed 22:08, Jul 5, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.44 (Adapted Stein & Brown method) Melting Pt (deg C): 293.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-019 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 84.37 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1159.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.142E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -16.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5166 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7115 (weeks-months) Biowin4 (Primary Survey Model) : 4.0680 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8112 Biowin6 (MITI Non-Linear Model): 0.3160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0336 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): 1.92E-014 Pa (1.44E-016 mm Hg) Log Koa (Koawin est ): 18.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+008 Octanol/air (Koa) model: 3.32E+005 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 = 168.9496 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.760 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 10 Log Koc: 1.000 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 = 0.743 (BCF = 5.537) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.34E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.666E+014 hours (3.611E+013 days) Half-Life from Model Lake : 9.454E+015 hours (3.939E+014 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.054 1.43 1000 Water 30.2 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 934 hr
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