Try beta.chemspider
- 5 of 5 defined stereocentres
(4S,5S,6S,7S,8S)-5-Acetamido-7-formamido-4,6,8-trihydroxy-2-oxononanoic acid
C[C@@H]([C@@H]([C@@H]([C@H]([C@H](CC(=O)C(=O)O)O)NC(=O)C)O)NC=O)O
InChI=1S/C12H20N2O8/c1-5(16)9(13-4-15)11(20)10(14-6(2)17)7(18)3-8(19)12(21)22/h4-5,7,9-11,16,18,20H,3H2,1-2H3,(H,13,15)(H,14,17)(H,21,22)/t5-,7-,9-,10-,11-/m0/s1
KSZBFFOISNRTIU-IKDFHBNSSA-N
CSID:113369, http://www.chemspider.com/Chemical-Structure.113369.html (accessed 23:25, Apr 24, 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) = -4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.77 (Adapted Stein & Brown method) Melting Pt (deg C): 265.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.41E-018 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 1e+006 log Kow used: -4.75 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.123E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.75 (KowWin est) Log Kaw used: -23.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5642 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2274 (weeks ) Biowin4 (Primary Survey Model) : 4.5704 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4740 Biowin6 (MITI Non-Linear Model): 0.3031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6770 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): 4.27E-013 Pa (3.2E-015 mm Hg) Log Koa (Koawin est ): 18.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E+006 Octanol/air (Koa) model: 7.57E+005 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 = 103.5962 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.239 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: -4.75 (estimated) Volatilization from Water: Henry LC: 1.41E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.431E+021 hours (3.096E+020 days) Half-Life from Model Lake : 8.107E+022 hours (3.378E+021 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 1.7e-009 2.48 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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