Try beta.chemspider
Isopropyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate
Cc1c(c(c(s1)N)C(=O)OC(C)C)c2ccccc2
InChI=1S/C15H17NO2S/c1-9(2)18-15(17)13-12(10(3)19-14(13)16)11-7-5-4-6-8-11/h4-9H,16H2,1-3H3
JIBGKVYZZGECIN-UHFFFAOYSA-N
CSID:3310200, http://www.chemspider.com/Chemical-Structure.3310200.html (accessed 13:55, Jun 16, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.22 (Adapted Stein & Brown method) Melting Pt (deg C): 154.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-007 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 7.19 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.028 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 : 9.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.139E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -7.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7396 Biowin2 (Non-Linear Model) : 0.9746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5431 (weeks-months) Biowin4 (Primary Survey Model) : 3.5074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1117 Biowin6 (MITI Non-Linear Model): 0.0337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2256 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): 0.000625 Pa (4.69E-006 mm Hg) Log Koa (Koawin est ): 11.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0048 Octanol/air (Koa) model: 0.0538 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.148 Mackay model : 0.277 Octanol/air (Koa) model: 0.812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5746 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2111 Log Koc: 3.325 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 = 2.343 (BCF = 220.1) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 9.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.764E+005 hours (4.069E+004 days) Half-Life from Model Lake : 1.065E+007 hours (4.438E+005 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.0075 1.26 1000 Water 11.9 900 1000 Soil 85.6 1.8e+003 1000 Sediment 2.49 8.1e+003 0 Persistence Time: 1.71e+003 hr
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