Try beta.chemspider
- 8 of 10 defined stereocentres
(1S,2R,5S,7R,10S,11S,14R,20S)-7-Hydroxy-10,14-dimethyl-21-oxa-19-azahexacyclo[13.6.2.0~1,14~.0~2,11~.0~5,10~.0~16,20~]tricosan-18-one
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35CCC4C6CC(=O)N[C@H]6O5)C)O
InChI=1S/C23H35NO3/c1-21-8-5-14(25)11-13(21)3-4-18-17(21)6-9-22(2)16-7-10-23(18,22)27-20-15(16)12-19(26)24-20/h13-18,20,25H,3-12H2,1-2H3,(H,24,26)/t13-,14+,15?,16?,17-,18+,20-,21-,22+,23-/m0/s1
ZQUKJJYESYKDCV-YZAFDNDNSA-N
CSID:17461798, http://www.chemspider.com/Chemical-Structure.17461798.html (accessed 15:50, May 12, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.20 (Adapted Stein & Brown method) Melting Pt (deg C): 218.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-013 (Modified Grain method) Subcooled liquid VP: 7.37E-011 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): 1.51 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.047E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -11.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0394 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8344 (months ) Biowin4 (Primary Survey Model) : 3.1736 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3781 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9421 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): 9.83E-009 Pa (7.37E-011 mm Hg) Log Koa (Koawin est ): 15.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 305 Octanol/air (Koa) model: 1.63E+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 = 95.4911 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.344 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 : 5610 Log Koc: 3.749 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 = 2.429 (BCF = 268.3) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 4.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.681E+010 hours (1.117E+009 days) Half-Life from Model Lake : 2.925E+011 hours (1.219E+010 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.00322 2.69 1000 Water 8.63 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 2.99 1.3e+004 0 Persistence Time: 2.85e+003 hr
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