Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3S)-2-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(2-carboxy-2-propanyl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid
C[C@@H]([C@@H](C(=O)O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)NS(=O)(=O)O
InChI=1S/C13H19N5O9S2/c1-5(18-29(24,25)26)7(10(20)21)16-9(19)8(6-4-28-12(14)15-6)17-27-13(2,3)11(22)23/h4-5,7,18H,1-3H3,(H2,14,15)(H,16,19)(H,20,21)(H,22,23)(H,24,25,26)/b17-8-/t5-,7-/m0/s1
IBLNMEMSULYOOK-VEHQQRBSSA-N
CSID:4589526, http://www.chemspider.com/Chemical-Structure.4589526.html (accessed 00:55, Apr 30, 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) = -3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.15 (Adapted Stein & Brown method) Melting Pt (deg C): 329.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-022 (Modified Grain method) Subcooled liquid VP: 2.19E-018 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): 509.3 log Kow used: -3.36 (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: Aliphatic Amines-acid Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.219E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.36 (KowWin est) Log Kaw used: -28.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4695 Biowin2 (Non-Linear Model) : 0.0438 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5250 (weeks-months) Biowin4 (Primary Survey Model) : 3.9083 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3299 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6361 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): 2.92E-016 Pa (2.19E-018 mm Hg) Log Koa (Koawin est ): 25.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+010 Octanol/air (Koa) model: 4.45E+012 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 = 41.7643 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.073 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 : 1320 Log Koc: 3.121 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: -3.36 (estimated) Volatilization from Water: Henry LC: 5.9E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.113E+027 hours (8.805E+025 days) Half-Life from Model Lake : 2.305E+028 hours (9.605E+026 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 9.23e-012 6.15 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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