Try beta.chemspider
- 1 of 5 defined stereocentres
N-(4-Fluorophenyl)-2-{2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.0~2,10~.0~4,8~]tetradec-4(8)-en-9-yl]phenoxy}acetamide
c1ccc(c(c1)[C@H]2c3c([nH]c(=O)s3)SC4C2C5CCC4C5)OCC(=O)Nc6ccc(cc6)F
InChI=1S/C25H23FN2O3S2/c26-15-7-9-16(10-8-15)27-19(29)12-31-18-4-2-1-3-17(18)21-20-13-5-6-14(11-13)22(20)32-24-23(21)33-25(30)28-24/h1-4,7-10,13-14,20-22H,5-6,11-12H2,(H,27,29)(H,28,30)/t13?,14?,20?,21-,22?/m1/s1
JMFYLUYHAPPPGW-KNULCOLNSA-N
CSID:12205475, http://www.chemspider.com/Chemical-Structure.12205475.html (accessed 16:42, Jul 7, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.48 (Adapted Stein & Brown method) Melting Pt (deg C): 306.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-016 (Modified Grain method) Subcooled liquid VP: 1.52E-013 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): 0.01004 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.767E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1841 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4919 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5726 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2134 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5748 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): 2.03E-011 Pa (1.52E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1834 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.754 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 : 6.085E+005 Log Koc: 5.784 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 = 3.776 (BCF = 5973) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 6.77E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.901E+011 hours (7.919E+009 days) Half-Life from Model Lake : 2.073E+012 hours (8.639E+010 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0139 3.51 1000 Water 1.82 4.32e+003 1000 Soil 54.6 8.64e+003 1000 Sediment 43.6 3.89e+004 0 Persistence Time: 9.06e+003 hr
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