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Methyl 3-amino-4-[(4-chlorophenyl)sulfanyl]benzoate
COC(=O)c1ccc(c(c1)N)Sc2ccc(cc2)Cl
InChI=1S/C14H12ClNO2S/c1-18-14(17)9-2-7-13(12(16)8-9)19-11-5-3-10(15)4-6-11/h2-8H,16H2,1H3
RTEDDABNZSWIMZ-UHFFFAOYSA-N
CSID:3741267, http://www.chemspider.com/Chemical-Structure.3741267.html (accessed 15:29, Jul 4, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.55 (Adapted Stein & Brown method) Melting Pt (deg C): 153.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 3.142 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.202E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -8.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3657 Biowin2 (Non-Linear Model) : 0.2678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3486 (weeks-months) Biowin4 (Primary Survey Model) : 3.3791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0883 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4197 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): 0.000489 Pa (3.67E-006 mm Hg) Log Koa (Koawin est ): 12.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00613 Octanol/air (Koa) model: 2.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.329 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5103 E-12 cm3/molecule-sec Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.934 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2368 Log Koc: 3.374 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.404E-002 L/mol-sec Kb Half-Life at pH 8: 182.172 days Kb Half-Life at pH 7: 4.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.571 (BCF = 372.7) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 5.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.897E+007 hours (7.904E+005 days) Half-Life from Model Lake : 2.069E+008 hours (8.623E+006 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.000474 13.9 1000 Water 10.6 900 1000 Soil 85 1.8e+003 1000 Sediment 4.46 8.1e+003 0 Persistence Time: 1.93e+003 hr
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