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2-[(2-Chloro-4-iodophenyl)amino]-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide
C1=CC(=C(C=C1I)Cl)NC2=C(C=CC(=C2F)F)C(=O)NOCC(CO)O
InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)
FCADPEDUULETPK-UHFFFAOYSA-N
CSID:8293240, http://www.chemspider.com/Chemical-Structure.8293240.html (accessed 14:43, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.50 (Adapted Stein & Brown method) Melting Pt (deg C): 252.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-016 (Modified Grain method) Subcooled liquid VP: 1.06E-013 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): 0.09534 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 248.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.436E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -17.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9672 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2168 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8606 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1695 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): 1.41E-011 Pa (1.06E-013 mm Hg) Log Koa (Koawin est ): 21.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+005 Octanol/air (Koa) model: 1.39E+009 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 = 90.9006 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.412 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 : 145.6 Log Koc: 2.163 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.152 (BCF = 142) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.545E+015 hours (3.56E+014 days) Half-Life from Model Lake : 9.322E+016 hours (3.884E+015 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 3.45e-006 2.82 1000 Water 3.52 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 6.05 3.89e+004 0 Persistence Time: 8.64e+003 hr
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