Try beta.chemspider
- 5 of 5 defined stereocentres
(2S,5S,6R,10R,11S)-5-Benzyl-10-heptyl-6-hydroxy-2-isopropyl-4,11-dimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CCCCCCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H]([C@@H](CC(=O)O1)O)Cc2ccccc2)C)C(C)C)C
InChI=1S/C28H43NO6/c1-6-7-8-9-13-16-24-20(4)28(33)35-26(19(2)3)27(32)29(5)22(23(30)18-25(31)34-24)17-21-14-11-10-12-15-21/h10-12,14-15,19-20,22-24,26,30H,6-9,13,16-18H2,1-5H3/t20-,22-,23+,24+,26-/m0/s1
NJNAHFYVTBZQHU-LFFUDGMSSA-N
CSID:117421, http://www.chemspider.com/Chemical-Structure.117421.html (accessed 02:12, Jul 6, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.94 (Adapted Stein & Brown method) Melting Pt (deg C): 297.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-019 (Modified Grain method) Subcooled liquid VP: 3.6E-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): 0.03262 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.498E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -14.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5229 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7488 (weeks-months) Biowin4 (Primary Survey Model) : 4.1395 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5459 Biowin6 (MITI Non-Linear Model): 0.1008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2843 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): 4.8E-014 Pa (3.6E-016 mm Hg) Log Koa (Koawin est ): 19.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E+007 Octanol/air (Koa) model: 5.82E+006 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 = 69.1022 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.857 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 : 1.904E+004 Log Koc: 4.280 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 = 3.274 (BCF = 1880) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 1.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.695E+012 hours (3.623E+011 days) Half-Life from Model Lake : 9.486E+013 hours (3.952E+012 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0877 3.72 1000 Water 9.69 900 1000 Soil 59 1.8e+003 1000 Sediment 31.2 8.1e+003 0 Persistence Time: 1.66e+003 hr
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