Try beta.chemspider
- 4 of 6 defined stereocentres
(3R,6S,9S)-3-[(2S)-2-Butanyl]-9-isopropyl-6-methyl-13-(2-octanyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
O=C1OC(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1[C@@H](C)CC)C)C(C)C)C(C)CCCCCC
InChI=1S/C25H45N3O5/c1-8-10-11-12-13-17(6)19-14-20(29)27-21(15(3)4)24(31)26-18(7)23(30)28-22(16(5)9-2)25(32)33-19/h15-19,21-22H,8-14H2,1-7H3,(H,26,31)(H,27,29)(H,28,30)/t16-,17?,18-,19?,21-,22+/m0/s1
KUFKYQCIWKVNSR-SYOCCWJKSA-N
CSID:8402436, http://www.chemspider.com/Chemical-Structure.8402436.html (accessed 03:06, Jul 2, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.45 (Adapted Stein & Brown method) Melting Pt (deg C): 331.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-018 (Modified Grain method) Subcooled liquid VP: 5.35E-015 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): 1.141 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 470.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.599E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -12.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4380 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4416 (weeks-months) Biowin4 (Primary Survey Model) : 4.2873 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2614 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8742 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): 7.13E-013 Pa (5.35E-015 mm Hg) Log Koa (Koawin est ): 16.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+006 Octanol/air (Koa) model: 5.92E+003 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 = 71.5074 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.795 Hrs 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 : 3.681E+005 Log Koc: 5.566 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 = 2.009 (BCF = 102) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 3.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.768E+011 hours (1.57E+010 days) Half-Life from Model Lake : 4.111E+012 hours (1.713E+011 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.122 3.59 1000 Water 16.7 900 1000 Soil 81.9 1.8e+003 1000 Sediment 1.27 8.1e+003 0 Persistence Time: 1.16e+003 hr
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