- 3 of 3 defined stereocentres
(11S,17R,18R)-17-(4-Hydroxyphenyl)-16-oxa-1,6,10,23-tetraazatetracyclo[9.8.6.2~12,15~.0~14,18~]heptacosa-12,14,26-triene-19,24-dione
c1cc(ccc1[C@H]2[C@H]3c4cc(ccc4O2)[C@@H]5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O
InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26+,27-/m0/s1
ASCIWXOCZAWSON-RNJDCESWSA-N
CSID:112273, http://www.chemspider.com/Chemical-Structure.112273.html (accessed 08:27, Mar 29, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 760.92 (Adapted Stein & Brown method) Melting Pt (deg C): 334.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-020 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 5.311 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5593e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.857E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -23.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5434 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9744 (months ) Biowin4 (Primary Survey Model) : 3.6827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0711 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6897 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): 1.72E-014 Pa (1.29E-016 mm Hg) Log Koa (Koawin est ): 25.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+008 Octanol/air (Koa) model: 1.69E+013 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 = 371.6285 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.723 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 7.002E+006 Log Koc: 6.845 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 = 0.785 (BCF = 6.096) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 3.02E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.303E+022 hours (1.793E+021 days) Half-Life from Model Lake : 4.694E+023 hours (1.956E+022 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 4.43e-009 0.691 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.83e+003 hr
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