- 2 of 7 defined stereocentres
(13R,14R)-4-Allyl-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
C=CCN1CCC23c4c5ccc(c4O[C@H]2[C@H](C6C(C3C1C5)O6)O)O
InChI=1S/C19H21NO4/c1-2-6-20-7-5-19-12-9-3-4-11(21)15(12)24-18(19)14(22)17-16(23-17)13(19)10(20)8-9/h2-4,10,13-14,16-18,21-22H,1,5-8H2/t10?,13?,14-,16?,17?,18-,19?/m0/s1
VSFIZSTYWLGFHF-MNOWTNOVSA-N
CSID:2343062, http://www.chemspider.com/Chemical-Structure.2343062.html (accessed 03:08, Apr 20, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.94 (Adapted Stein & Brown method) Melting Pt (deg C): 188.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-010 (Modified Grain method) Subcooled liquid VP: 6.55E-009 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): 9717 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7736 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 : 2.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.586E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -16.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3163 Biowin2 (Non-Linear Model) : 0.0153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0835 (months ) Biowin4 (Primary Survey Model) : 3.1020 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2859 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9493 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): 8.73E-007 Pa (6.55E-009 mm Hg) Log Koa (Koawin est ): 18.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44 Octanol/air (Koa) model: 3.16E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.2435 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1062 Log Koc: 3.026 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 = 0.155 (BCF = 1.429) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 2.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.324E+015 hours (1.802E+014 days) Half-Life from Model Lake : 4.717E+016 hours (1.965E+015 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 4.38e-010 1 1000 Water 41.8 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.32e+003 hr
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