Try beta.chemspider
3-[(4-Methoxy-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CCCOc1ccc(cc1)C(CC(=O)O)NC(=O)c2ccc(c(c2)[N+](=O)[O-])OC
InChI=1S/C20H22N2O7/c1-3-10-29-15-7-4-13(5-8-15)16(12-19(23)24)21-20(25)14-6-9-18(28-2)17(11-14)22(26)27/h4-9,11,16H,3,10,12H2,1-2H3,(H,21,25)(H,23,24)
COALAJMVVAMTDI-UHFFFAOYSA-N
CSID:3204710, http://www.chemspider.com/Chemical-Structure.3204710.html (accessed 18:19, May 21, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.34 (Adapted Stein & Brown method) Melting Pt (deg C): 260.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-013 (Modified Grain method) Subcooled liquid VP: 6.04E-011 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): 1.131 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.444E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -17.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7976 Biowin2 (Non-Linear Model) : 0.9319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3345 (weeks-months) Biowin4 (Primary Survey Model) : 3.9040 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2225 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1192 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): 8.05E-009 Pa (6.04E-011 mm Hg) Log Koa (Koawin est ): 20.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 373 Octanol/air (Koa) model: 2.26E+008 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 = 56.2660 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.281 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 : 986.8 Log Koc: 2.994 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 = 0.500 (BCF = 3.162) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 9.43E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+016 hours (5.189E+014 days) Half-Life from Model Lake : 1.359E+017 hours (5.661E+015 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 1.83e-008 4.56 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.94 8.1e+003 0 Persistence Time: 1.84e+003 hr
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