- 7 of 7 defined stereocentres
(1S,5S,13S,14R,15R,17S,18R)-4-Methyl-12,16-dioxa-4-azahexacyclo[9.7.1.0~1,13~.0~5,18~.0~7,19~.0~15,17~]nonadeca-7(19),8,10-triene-10,14-diol
CN1CC[C@]23c4c5ccc(c4O[C@@H]2[C@H]([C@@H]6[C@H]([C@H]3[C@H]1C5)O6)O)O
InChI=1S/C17H19NO4/c1-18-5-4-17-10-7-2-3-9(19)13(10)22-16(17)12(20)15-14(21-15)11(17)8(18)6-7/h2-3,8,11-12,14-16,19-20H,4-6H2,1H3/t8-,11-,12+,14+,15-,16-,17-/m1/s1
DEEPRWXYIHNJOV-SDWILRLASA-N
CSID:4590756, http://www.chemspider.com/Chemical-Structure.4590756.html (accessed 20:31, Mar 28, 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.60 (Adapted Stein & Brown method) Melting Pt (deg C): 178.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-010 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 7.301e+004 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.204E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -17.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3287 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1410 (months ) Biowin4 (Primary Survey Model) : 3.1395 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2958 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8343 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): 4.05E-006 Pa (3.04E-008 mm Hg) Log Koa (Koawin est ): 17.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.74 Octanol/air (Koa) model: 5.87E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.5221 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 297.9 Log Koc: 2.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.304E-003 L/mol-sec Ka Half-Life at pH 7: 168.373 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.26 (estimated) Volatilization from Water: Henry LC: 1.86E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.464E+015 hours (2.277E+014 days) Half-Life from Model Lake : 5.961E+016 hours (2.484E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.75e-011 1.21 1000 Water 48.2 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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