Try beta.chemspider
- 6 of 6 defined stereocentres
(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-7-oxo-3-({(3R,5S)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
O=S(=O)(N)NC[C@H]3NC[C@H](S\C2=C(\N1C(=O)[C@H]([C@H](O)C)[C@H]1[C@H]2C)C(=O)O)C3
InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9-,10-,11-/m1/s1
AVAACINZEOAHHE-RRDOJEEWSA-N
CSID:8821155, http://www.chemspider.com/Chemical-Structure.8821155.html (accessed 01:29, Jun 4, 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) = -2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.18 (Adapted Stein & Brown method) Melting Pt (deg C): 333.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-020 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 1.3e+004 log Kow used: -2.42 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.771E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.42 (KowWin est) Log Kaw used: -25.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1428 Biowin2 (Non-Linear Model) : 0.9308 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7647 (weeks ) Biowin4 (Primary Survey Model) : 4.0048 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0646 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4233 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): 3.77E-014 Pa (2.83E-016 mm Hg) Log Koa (Koawin est ): 22.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E+007 Octanol/air (Koa) model: 1.25E+010 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 = 223.7036 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 31.23 Log Koc: 1.495 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: -2.42 (estimated) Volatilization from Water: Henry LC: 1.82E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.597E+023 hours (2.749E+022 days) Half-Life from Model Lake : 7.196E+024 hours (2.998E+023 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 3.83e-010 0.731 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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