Try beta.chemspider
- 4 of 5 defined stereocentres
(1S,6R)-6-Hydroxy-5-[(propylsulfanyl)methyl]-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
O=C2N[C@]1(OCCC([C@]2(O)NC1=O)CSCCC)[C@@H](O)[C@](O)(C)CO
InChI=1S/C15H26N2O7S/c1-3-6-25-7-9-4-5-24-15(10(19)13(2,22)8-18)12(21)16-14(9,23)11(20)17-15/h9-10,18-19,22-23H,3-8H2,1-2H3,(H,16,21)(H,17,20)/t9?,10-,13-,14+,15-/m0/s1
BEHLKSJLWLEBBH-UXSCEUENSA-N
CSID:8961216, http://www.chemspider.com/Chemical-Structure.8961216.html (accessed 01:27, May 17, 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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.50 (Adapted Stein & Brown method) Melting Pt (deg C): 286.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-019 (Modified Grain method) Subcooled liquid VP: 8.62E-017 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): 898.5 log Kow used: 0.78 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.985E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -11.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4060 Biowin2 (Non-Linear Model) : 0.0340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9293 (months ) Biowin4 (Primary Survey Model) : 3.5014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5658 Biowin6 (MITI Non-Linear Model): 0.1781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7157 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): 1.15E-014 Pa (8.62E-017 mm Hg) Log Koa (Koawin est ): 12.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+008 Octanol/air (Koa) model: 1.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.5398 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 10 Log Koc: 1.000 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: 0.78 (estimated) Volatilization from Water: Henry LC: 2.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.381E+010 hours (1.825E+009 days) Half-Life from Model Lake : 4.779E+011 hours (1.991E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0864 1.52 1000 Water 51.7 1.44e+003 1000 Soil 48.2 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 780 hr
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