Try beta.chemspider
- 1 of 1 defined stereocentres
2-(2-{[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl]acetyl}hydrazino)-2-oxoethyl 2-fluoro-4-methoxybenzoate
O=S2(=O)C[C@H](CC(=O)NNC(=O)COC(=O)c1ccc(OC)cc1F)CC2
InChI=1S/C16H19FN2O7S/c1-25-11-2-3-12(13(17)7-11)16(22)26-8-15(21)19-18-14(20)6-10-4-5-27(23,24)9-10/h2-3,7,10H,4-6,8-9H2,1H3,(H,18,20)(H,19,21)/t10-/m0/s1
WSXSNQBGRFQDTI-JTQLQIEISA-N
CSID:7267376, http://www.chemspider.com/Chemical-Structure.7267376.html (accessed 04:50, Jun 1, 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) = -0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.80 (Adapted Stein & Brown method) Melting Pt (deg C): 266.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-014 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 355.8 log Kow used: -0.46 (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: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.435E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.46 (KowWin est) Log Kaw used: -15.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0521 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9851 (months ) Biowin4 (Primary Survey Model) : 3.5867 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1061 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5515 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): 3.8E-009 Pa (2.85E-011 mm Hg) Log Koa (Koawin est ): 15.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 789 Octanol/air (Koa) model: 432 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 = 42.2196 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.040 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 : 639.7 Log Koc: 2.806 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.741E-002 L/mol-sec Kb Half-Life at pH 8: 82.354 days Kb Half-Life at pH 7: 2.255 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.46 (estimated) Volatilization from Water: Henry LC: 4.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.432E+014 hours (1.013E+013 days) Half-Life from Model Lake : 2.653E+015 hours (1.105E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.24e-006 6.08 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight