Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3S,6S)-7-Oxo-6-{[(2S,3R,4R,5R,6E)-3,4,5-trihydroxy-2-methoxy-6-nonenoyl]amino}-3-azepanyl cyclohexanecarboxylate
O=C2NC[C@@H](OC(=O)C1CCCCC1)CC[C@@H]2NC(=O)[C@@H](OC)[C@H](O)[C@H](O)[C@H](O)/C=C/CC
InChI=1S/C23H38N2O8/c1-3-4-10-17(26)18(27)19(28)20(32-2)22(30)25-16-12-11-15(13-24-21(16)29)33-23(31)14-8-6-5-7-9-14/h4,10,14-20,26-28H,3,5-9,11-13H2,1-2H3,(H,24,29)(H,25,30)/b10-4+/t15-,16-,17+,18+,19+,20-/m0/s1
HDJGQWOJKNNMCA-STAGQUNFSA-N
CSID:9526818, http://www.chemspider.com/Chemical-Structure.9526818.html (accessed 14:26, Jul 4, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.62 (Adapted Stein & Brown method) Melting Pt (deg C): 310.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-022 (Modified Grain method) Subcooled liquid VP: 1.33E-018 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): 138.3 log Kow used: 1.06 (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: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.689E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -17.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3553 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9606 (weeks ) Biowin4 (Primary Survey Model) : 4.4563 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4492 Biowin6 (MITI Non-Linear Model): 0.0907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0899 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): 1.77E-016 Pa (1.33E-018 mm Hg) Log Koa (Koawin est ): 18.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+010 Octanol/air (Koa) model: 2.31E+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 = 162.4760 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 170.0760 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 33.87 Log Koc: 1.530 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.907E-003 L/mol-sec Kb Half-Life at pH 8: 7.556 years Kb Half-Life at pH 7: 75.560 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.113 (BCF = 1.298) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 2.99E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.248E+016 hours (1.77E+015 days) Half-Life from Model Lake : 4.634E+017 hours (1.931E+016 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0988 0.904 1000 Water 41.3 360 1000 Soil 58.5 720 1000 Sediment 0.0838 3.24e+003 0 Persistence Time: 394 hr
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