Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(2R,3R,4S,5R,6E)-3,4,5-Trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxo-3-azepanyl]-2-methoxy-8-methyl-6-nonenamide
CC(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@@H](CN(C1=O)C)O)OC)O)O)O
InChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/t11-,12-,13+,14-,15+,16+/m0/s1
PKRBZXVKAMNZBZ-WWIZSIRBSA-N
CSID:4977707, http://www.chemspider.com/Chemical-Structure.4977707.html (accessed 04:18, Jun 28, 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) = -1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.32 (Adapted Stein & Brown method) Melting Pt (deg C): 269.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-018 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 4029 log Kow used: -1.59 (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: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.37E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.288E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.59 (KowWin est) Log Kaw used: -16.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2705 Biowin2 (Non-Linear Model) : 0.9805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8635 (weeks ) Biowin4 (Primary Survey Model) : 4.2062 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3005 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6016 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): 2.17E-013 Pa (1.63E-015 mm Hg) Log Koa (Koawin est ): 14.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+007 Octanol/air (Koa) model: 209 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 = 171.4483 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 179.0483 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.717 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 : 10.31 Log Koc: 1.013 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 = 0.500 (BCF = 3.162) log Kow used: -1.59 (estimated) Volatilization from Water: Henry LC: 7.37E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.566E+015 hours (6.524E+013 days) Half-Life from Model Lake : 1.708E+016 hours (7.117E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0153 0.877 1000 Water 40.1 360 1000 Soil 59.9 720 1000 Sediment 0.0733 3.24e+003 0 Persistence Time: 535 hr
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