Try beta.chemspider
- 2 of 3 defined stereocentres
(15S,16R)-16-(Aminomethyl)-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1~15,18~.0~2,6~.0~7,27~.0~8,13~.0~19,26~.0~20,25~]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
O=C5NCc4c2c3n(c1ccccc12)[C@]8(OC(n6c3c(c45)c7ccccc67)C[C@@]8(O)CN)C
InChI=1S/C26H22N4O3/c1-25-26(32,12-27)10-18(33-25)29-16-8-4-2-6-13(16)20-21-15(11-28-24(21)31)19-14-7-3-5-9-17(14)30(25)23(19)22(20)29/h2-9,18,32H,10-12,27H2,1H3,(H,28,31)/t18?,25-,26+/m0/s1
GAXOKIHBYAPTSY-XINCGQIGSA-N
CSID:8086665, http://www.chemspider.com/Chemical-Structure.8086665.html (accessed 02:03, Apr 25, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.91 (Adapted Stein & Brown method) Melting Pt (deg C): 299.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-019 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 0.0447 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 122.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.995E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -21.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2230 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2579 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5712 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3734 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5348 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): 3.57E-014 Pa (2.68E-016 mm Hg) Log Koa (Koawin est ): 25.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+007 Octanol/air (Koa) model: 2.08E+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 = 352.0045 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.878 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 7318 Log Koc: 3.864 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 = 2.443 (BCF = 277.1) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 3.47E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.533E+020 hours (1.472E+019 days) Half-Life from Model Lake : 3.854E+021 hours (1.606E+020 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 4.33e-008 0.729 1000 Water 3.97 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.1 3.89e+004 0 Persistence Time: 8.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight