Try beta.chemspider
- 6 of 7 defined stereocentres
(2S,3S)-2,3-Dihydroxy-3-[(3S,5S)-2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl]-N-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}propanamide
C[C@H]1C(OC(=O)C[C@H](N1)[C@@H]([C@@H](C(=O)N[C@@H](CC(C)C)[C@@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O)O)(C)O
InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)21(30)20(29)15-10-18(28)35-24(4,33)12(3)25-15/h5-7,11-12,14-15,17,20-21,25,27,29-30,33H,8-10H2,1-4H3,(H,26,31)/t12-,14-,15-,17-,20-,21-,24?/m0/s1
VWEGLEKHUIRPCH-BGAXJHJKSA-N
CSID:9794938, http://www.chemspider.com/Chemical-Structure.9794938.html (accessed 14:16, May 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 776.69 (Adapted Stein & Brown method) Melting Pt (deg C): 341.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-024 (Modified Grain method) Subcooled liquid VP: 6.28E-021 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): 268.1 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.786E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -19.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5285 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4463 (weeks-months) Biowin4 (Primary Survey Model) : 3.9175 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4168 Biowin6 (MITI Non-Linear Model): 0.0403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5642 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): 8.37E-019 Pa (6.28E-021 mm Hg) Log Koa (Koawin est ): 20.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E+012 Octanol/air (Koa) model: 1.61E+008 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 = 302.2951 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.475 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 280.3 Log Koc: 2.448 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 = -0.411 (BCF = 0.3882) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 6.2E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.1E+018 hours (8.75E+016 days) Half-Life from Model Lake : 2.291E+019 hours (9.546E+017 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0567 0.849 1000 Water 44.6 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.0999 8.1e+003 0 Persistence Time: 680 hr
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