Try beta.chemspider
Isopropyl 2-amino-4-(4-bromophenyl)-3-thiophenecarboxylate
CC(C)OC(=O)c1c(csc1N)c2ccc(cc2)Br
InChI=1S/C14H14BrNO2S/c1-8(2)18-14(17)12-11(7-19-13(12)16)9-3-5-10(15)6-4-9/h3-8H,16H2,1-2H3
JQLSZIYDUQMCQT-UHFFFAOYSA-N
CSID:763680, http://www.chemspider.com/Chemical-Structure.763680.html (accessed 22:51, Jul 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.32 (Adapted Stein & Brown method) Melting Pt (deg C): 172.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-006 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): 1.526 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.385E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -7.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4157 Biowin2 (Non-Linear Model) : 0.2095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3166 (weeks-months) Biowin4 (Primary Survey Model) : 3.3239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0440 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0720 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 12.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.326 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6271 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2068 Log Koc: 3.316 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.606 (BCF = 404.1) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 3.59E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.008E+006 hours (1.253E+005 days) Half-Life from Model Lake : 3.282E+007 hours (1.367E+006 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.00414 11.3 1000 Water 10.5 900 1000 Soil 84.6 1.8e+003 1000 Sediment 4.88 8.1e+003 0 Persistence Time: 1.92e+003 hr
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