Try beta.chemspider
- 6 of 6 defined stereocentres
(4R,5R,10S,13R)-13-Carbamoyl-4-formyl-10-methyl-2,8,11-trioxo-5-[(1R,2R)-1,2,3-trihydroxypropyl]-6-oxa-3,9,12-triazahexadecan-16-oic acid (non-preferred name)
C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)CO[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O
InChI=1S/C18H30N4O11/c1-8(18(32)22-10(17(19)31)3-4-14(28)29)20-13(27)7-33-16(15(30)12(26)6-24)11(5-23)21-9(2)25/h5,8,10-12,15-16,24,26,30H,3-4,6-7H2,1-2H3,(H2,19,31)(H,20,27)(H,21,25)(H,22,32)(H,28,29)/t8-,10+,11-,12+,15+,16+/m0/s1
NWMHDZMRVUOQGL-CZEIJOLGSA-N
CSID:111181, http://www.chemspider.com/Chemical-Structure.111181.html (accessed 03:41, Apr 27, 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) = -6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 892.97 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-029 (Modified Grain method) Subcooled liquid VP: 4.24E-025 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): 1e+006 log Kow used: -6.77 (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: Aldehydes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-036 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.206E-035 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.77 (KowWin est) Log Kaw used: -34.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8465 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7832 (weeks ) Biowin4 (Primary Survey Model) : 4.9400 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7671 Biowin6 (MITI Non-Linear Model): 0.5494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0353 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): 5.65E-023 Pa (4.24E-025 mm Hg) Log Koa (Koawin est ): 27.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31E+016 Octanol/air (Koa) model: 9.71E+014 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 = 152.4218 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.842 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 : 10 Log Koc: 1.000 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: -6.77 (estimated) Volatilization from Water: Henry LC: 1.05E-036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.22E+033 hours (5.082E+031 days) Half-Life from Model Lake : 1.331E+034 hours (5.544E+032 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 1.65e-010 1.68 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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