Try beta.chemspider
- Charge
2-({[(Cyclopropylcarbonyl)oxy]acetyl}amino)-3-(ethoxycarbonyl)-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium
O=C(OCC(=O)Nc1sc2c(c1C(=O)OCC)CC([NH2+]C2(C)C)(C)C)C3CC3
InChI=1S/C20H28N2O5S/c1-6-26-18(25)14-12-9-19(2,3)22-20(4,5)15(12)28-16(14)21-13(23)10-27-17(24)11-7-8-11/h11,22H,6-10H2,1-5H3,(H,21,23)/p+1
XYHOGFMUUPSXAO-UHFFFAOYSA-O
CSID:5755800, http://www.chemspider.com/Chemical-Structure.5755800.html (accessed 03:45, May 18, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.47 (Adapted Stein & Brown method) Melting Pt (deg C): 224.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-011 (Modified Grain method) Subcooled liquid VP: 6.56E-009 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): 10.12 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.576E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -12.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.927 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8975 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1228 (months ) Biowin4 (Primary Survey Model) : 3.6581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6519 Biowin6 (MITI Non-Linear Model): 0.1916 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5457 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): 8.75E-007 Pa (6.56E-009 mm Hg) Log Koa (Koawin est ): 14.927 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43 Octanol/air (Koa) model: 207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.0101 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3775 Log Koc: 3.577 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.147E-002 L/mol-sec Kb Half-Life at pH 8: 254.938 days Kb Half-Life at pH 7: 6.980 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.161 (BCF = 0.6903) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.917E+010 hours (2.465E+009 days) Half-Life from Model Lake : 6.455E+011 hours (2.689E+010 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 2.1e-005 1.28 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.201 1.3e+004 0 Persistence Time: 2.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight