Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,5S,6S)-3,3-Dimethyl-6-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Cc1c(c(no1)c2ccccc2)C(=O)N[C@@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14-,17-/m0/s1
UWYHMGVUTGAWSP-ZQIUZPCESA-N
CSID:1266711, http://www.chemspider.com/Chemical-Structure.1266711.html (accessed 12:48, Jun 10, 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) = 2.57 Log Kow (Exper. database match) = 2.38 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.82 (Adapted Stein & Brown method) Melting Pt (deg C): 282.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-014 (Modified Grain method) MP (exp database): 188 deg C Subcooled liquid VP: 3.85E-012 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): 27.84 log Kow used: 2.38 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.438E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (exp database) Log Kaw used: -14.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0483 Biowin2 (Non-Linear Model) : 0.9818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3033 (weeks-months) Biowin4 (Primary Survey Model) : 3.8479 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1406 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1187 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): 5.13E-010 Pa (3.85E-012 mm Hg) Log Koa (Koawin est ): 17.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E+003 Octanol/air (Koa) model: 5.65E+004 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 = 76.7878 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.672 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 : 3294 Log Koc: 3.518 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: 2.38 (expkow database) Volatilization from Water: Henry LC: 2.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.6E+013 hours (1.917E+012 days) Half-Life from Model Lake : 5.018E+014 hours (2.091E+013 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 7.39e-006 3.34 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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