Try beta.chemspider
Ethyl 3-({[2-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetoxy]acetyl}amino)-5-phenyl-2-thiophenecarboxylate
CCOC(=O)c1c(cc(s1)c2ccccc2)NC(=O)COC(=O)CN3C(=O)C(NC3=O)(C)C
InChI=1S/C22H23N3O7S/c1-4-31-19(28)18-14(10-15(33-18)13-8-6-5-7-9-13)23-16(26)12-32-17(27)11-25-20(29)22(2,3)24-21(25)30/h5-10H,4,11-12H2,1-3H3,(H,23,26)(H,24,30)
BRNXNYVLMRNVKB-UHFFFAOYSA-N
CSID:4040773, http://www.chemspider.com/Chemical-Structure.4040773.html (accessed 11:10, Jun 5, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.21 (Adapted Stein & Brown method) Melting Pt (deg C): 322.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-018 (Modified Grain method) Subcooled liquid VP: 1.89E-014 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): 5.686 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.105E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -17.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0248 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1889 (months ) Biowin4 (Primary Survey Model) : 3.6794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3840 Biowin6 (MITI Non-Linear Model): 0.0522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2375 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): 2.52E-012 Pa (1.89E-014 mm Hg) Log Koa (Koawin est ): 20.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+006 Octanol/air (Koa) model: 4.49E+007 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 = 44.4988 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.884 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 : 549.6 Log Koc: 2.740 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.449E+000 L/mol-sec Kb Half-Life at pH 8: 5.536 days Kb Half-Life at pH 7: 55.362 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.346 (BCF = 22.19) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 6.11E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.085E+016 hours (8.688E+014 days) Half-Life from Model Lake : 2.275E+017 hours (9.478E+015 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 4.14e-005 5.77 1000 Water 13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.153 1.3e+004 0 Persistence Time: 2.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight