- Charge
- 3 of 3 defined stereocentres
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)[O-])C
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1
JGSARLDLIJGVTE-MBNYWOFBSA-M
CSID:555781, http://www.chemspider.com/Chemical-Structure.555781.html (accessed 08:40, Sep 28, 2023)
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) = 1.85 Log Kow (Exper. database match) = 1.83 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.30 (Adapted Stein & Brown method) Melting Pt (deg C): 243.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-011 (Modified Grain method) MP (exp database): 108 dec deg C Subcooled liquid VP: 5.87E-010 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): 210.4 log Kow used: 1.83 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80915 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 : 1.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.884E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (exp database) Log Kaw used: -12.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0802 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4514 (weeks-months) Biowin4 (Primary Survey Model) : 3.9446 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2429 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8687 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): 7.83E-008 Pa (5.87E-010 mm Hg) Log Koa (Koawin est ): 14.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.3 Octanol/air (Koa) model: 35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7100 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 421.4 Log Koc: 2.625 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: 1.83 (expkow database) Volatilization from Water: Henry LC: 1.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.23E+010 hours (3.846E+009 days) Half-Life from Model Lake : 1.007E+012 hours (4.195E+010 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 8.36e-006 3.68 1000 Water 26.3 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.34e+003 hr
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