- 3 of 4 defined stereocentres
(2S,5R,6R)-6-{[(3,4-Dichlorophenyl)(methoxy)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccc(c(c3)Cl)Cl)OC)C(=O)O)C
InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1
JKXQBIZCQJLVOS-GSNLGQFWSA-N
CSID:64831, http://www.chemspider.com/Chemical-Structure.64831.html (accessed 12:43, Mar 19, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.35 (Adapted Stein & Brown method) Melting Pt (deg C): 268.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-014 (Modified Grain method) Subcooled liquid VP: 2.3E-011 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): 7.931 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39683 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 : 5.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.508E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -13.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1381 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8638 (months ) Biowin4 (Primary Survey Model) : 3.5251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0076 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8825 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): 3.07E-009 Pa (2.3E-011 mm Hg) Log Koa (Koawin est ): 16.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 978 Octanol/air (Koa) model: 6.98E+003 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 = 74.8197 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.715 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 : 200.3 Log Koc: 2.302 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: 2.79 (estimated) Volatilization from Water: Henry LC: 5.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.3E+012 hours (9.581E+010 days) Half-Life from Model Lake : 2.509E+013 hours (1.045E+012 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.000203 3.43 1000 Water 12 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.185 1.3e+004 0 Persistence Time: 2.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight