Try beta.chemspider
- 1 of 1 defined stereocentres
N-Acetyl-S-{[1-hydroxy-7-(hydroxymethyl)-3-methoxy-5,8-dioxo-5,8-dihydro-2-naphthalenyl]methyl}-L-cysteine
CC(=O)N[C@@H](CSCc1c(cc2c(c1O)C(=O)C(=CC2=O)CO)OC)C(=O)O
InChI=1S/C18H19NO8S/c1-8(21)19-12(18(25)26)7-28-6-11-14(27-2)4-10-13(22)3-9(5-20)16(23)15(10)17(11)24/h3-4,12,20,24H,5-7H2,1-2H3,(H,19,21)(H,25,26)/t12-/m0/s1
XMGJRXDFMZYRQG-LBPRGKRZSA-N
CSID:50799, http://www.chemspider.com/Chemical-Structure.50799.html (accessed 15:14, May 22, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.80 (Adapted Stein & Brown method) Melting Pt (deg C): 297.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-019 (Modified Grain method) Subcooled liquid VP: 3.63E-016 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): 589.6 log Kow used: 1.45 (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: Phenols-acid Quinone/Hydroquinone-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.76E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.043E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -25.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2556 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7181 (weeks-months) Biowin4 (Primary Survey Model) : 4.0499 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4657 Biowin6 (MITI Non-Linear Model): 0.1225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3866 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): 4.84E-014 Pa (3.63E-016 mm Hg) Log Koa (Koawin est ): 27.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E+007 Octanol/air (Koa) model: 2.51E+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 = 218.4895 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 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: 1.45 (estimated) Volatilization from Water: Henry LC: 6.76E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.752E+024 hours (7.302E+022 days) Half-Life from Model Lake : 1.912E+025 hours (7.966E+023 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 4.29e-011 1.12 1000 Water 33.8 900 1000 Soil 66.1 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
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