Try beta.chemspider
- 5 of 5 defined stereocentres
3-Formamido-N-[(3S,4R,7R,8R,9S)-7-hexyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxybenzamide
O=CNc1cccc(c1O)C(=O)N[C@@H]2C(=O)O[C@H]([C@H](O)[C@H](C(=O)O[C@@H]2C)CCCCCC)C
InChI=1S/C23H32N2O8/c1-4-5-6-7-9-16-19(27)14(3)33-23(31)18(13(2)32-22(16)30)25-21(29)15-10-8-11-17(20(15)28)24-12-26/h8,10-14,16,18-19,27-28H,4-7,9H2,1-3H3,(H,24,26)(H,25,29)/t13-,14+,16-,18+,19+/m1/s1
GTUQGSSCDLWNEE-KZYWPTACSA-N
CSID:8044741, http://www.chemspider.com/Chemical-Structure.8044741.html (accessed 21:32, Jun 1, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 784.56 (Adapted Stein & Brown method) Melting Pt (deg C): 345.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-023 (Modified Grain method) Subcooled liquid VP: 1.63E-019 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): 0.4741 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1761.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.667E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -17.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6780 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8593 (weeks ) Biowin4 (Primary Survey Model) : 4.4845 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8315 Biowin6 (MITI Non-Linear Model): 0.3081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2580 Ready Biodegradability Prediction: YES 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-017 Pa (1.63E-019 mm Hg) Log Koa (Koawin est ): 21.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+011 Octanol/air (Koa) model: 1.19E+009 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 = 84.7077 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.515 Hrs 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 : 34.32 Log Koc: 1.536 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 = 2.370 (BCF = 234.7) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 4.91E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.57E+016 hours (1.071E+015 days) Half-Life from Model Lake : 2.804E+017 hours (1.168E+016 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.239 3.03 1000 Water 22.3 360 1000 Soil 74.7 720 1000 Sediment 2.78 3.24e+003 0 Persistence Time: 513 hr
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