- 5 of 5 defined stereocentres
(2S,3S,4R,6S,18R)-3,18-Dimethoxy-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)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)N[C@@H]8OC)NC)OC
InChI=1S/C29H28N4O4/c1-29-26(35-3)16(30-2)13-19(37-29)32-17-11-7-5-9-14(17)20-22-23(28(36-4)31-27(22)34)21-15-10-6-8-12-18(15)33(29)25(21)24(20)32/h5-12,16,19,26,28,30H,13H2,1-4H3,(H,31,34)/t16-,19+,26+,28-,29+/m1/s1
HMFXRYBLHSRYJD-IQRRFOAXSA-N
CSID:115353, http://www.chemspider.com/Chemical-Structure.115353.html (accessed 03:54, Apr 18, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.93 (Adapted Stein & Brown method) Melting Pt (deg C): 306.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-016 (Modified Grain method) Subcooled liquid VP: 1.48E-013 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): 0.003468 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.941E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -19.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7614 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3243 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6214 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5882 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8605 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): 1.97E-011 Pa (1.48E-013 mm Hg) Log Koa (Koawin est ): 24.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+005 Octanol/air (Koa) model: 9.4E+011 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 = 517.9757 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.868 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 : 6584 Log Koc: 3.818 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 = 3.111 (BCF = 1292) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 5.7E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.289E+018 hours (9.537E+016 days) Half-Life from Model Lake : 2.497E+019 hours (1.04E+018 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 1.18e-008 0.496 1000 Water 2.98 4.32e+003 1000 Soil 84 8.64e+003 1000 Sediment 13 3.89e+004 0 Persistence Time: 9.35e+003 hr
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