Try beta.chemspider
- Double-bond stereo
Ethyl (2E)-3-amino-2-({[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)-2-butenoate
CCOC(=O)/C(=C(\C)/N)/C(=O)CSc1nnc(o1)c2ccc(cc2)Cl
InChI=1S/C16H16ClN3O4S/c1-3-23-15(22)13(9(2)18)12(21)8-25-16-20-19-14(24-16)10-4-6-11(17)7-5-10/h4-7H,3,8,18H2,1-2H3/b13-9+
GSCIBHZADSBGQA-UKTHLTGXSA-N
CSID:4455110, http://www.chemspider.com/Chemical-Structure.4455110.html (accessed 00:13, May 15, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.44 (Adapted Stein & Brown method) Melting Pt (deg C): 223.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-011 (Modified Grain method) Subcooled liquid VP: 6.97E-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): 5035 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.209E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -16.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7182 Biowin2 (Non-Linear Model) : 0.5763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2909 (weeks-months) Biowin4 (Primary Survey Model) : 3.3815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2096 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0978 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): 9.29E-007 Pa (6.97E-009 mm Hg) Log Koa (Koawin est ): 17.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23 Octanol/air (Koa) model: 6.1E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.0406 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.375 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2063 Log Koc: 3.315 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.115 (BCF = 1.304) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.012E+015 hours (4.219E+013 days) Half-Life from Model Lake : 1.104E+016 hours (4.602E+014 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.73e-009 3.97 1000 Water 39.9 900 1000 Soil 60 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight