Try beta.chemspider
- 4 of 4 defined stereocentres
(2S,3R,4R,6R)-3-Hydroxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1~2,6~.0~7,28~.0~8,13~.0~15,19~.0~20,27~.0~21,26~]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)O
InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1
YFYYWLWHOINTHH-FCHZLITKSA-N
CSID:8225087, http://www.chemspider.com/Chemical-Structure.8225087.html (accessed 17:02, Apr 23, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.68 (Adapted Stein & Brown method) Melting Pt (deg C): 304.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-020 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.01566 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.133E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -21.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1130 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5990 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8338 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3457 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0945 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): 1.49E-014 Pa (1.12E-016 mm Hg) Log Koa (Koawin est ): 26.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+008 Octanol/air (Koa) model: 2.55E+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 = 466.1405 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.521 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 : 1.09E+004 Log Koc: 4.037 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 = 2.774 (BCF = 593.9) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 7.62E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.634E+020 hours (6.81E+018 days) Half-Life from Model Lake : 1.783E+021 hours (7.429E+019 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 2.25e-007 0.551 1000 Water 3.56 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 5.56 3.89e+004 0 Persistence Time: 8.59e+003 hr
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