Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-3-[(4-Chlorobenzoyl)amino]-3-[4-(cyclopentyloxy)phenyl]propanoic acid
c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2ccc(cc2)Cl)OC3CCCC3
InChI=1S/C21H22ClNO4/c22-16-9-5-15(6-10-16)21(26)23-19(13-20(24)25)14-7-11-18(12-8-14)27-17-3-1-2-4-17/h5-12,17,19H,1-4,13H2,(H,23,26)(H,24,25)/t19-/m0/s1
PNLRZNSTMBNSOY-IBGZPJMESA-N
CSID:1240002, http://www.chemspider.com/Chemical-Structure.1240002.html (accessed 11:14, May 13, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.01 (Adapted Stein & Brown method) Melting Pt (deg C): 245.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-012 (Modified Grain method) Subcooled liquid VP: 4.44E-010 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): 0.1645 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0221 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 : 2.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.615E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -14.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7952 Biowin2 (Non-Linear Model) : 0.7443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3877 (weeks-months) Biowin4 (Primary Survey Model) : 3.7909 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2642 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9142 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): 5.92E-008 Pa (4.44E-010 mm Hg) Log Koa (Koawin est ): 19.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.7 Octanol/air (Koa) model: 3.17E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8685 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.180 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 : 6629 Log Koc: 3.821 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 = 0.750 (BCF = 5.623) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 2.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.949E+012 hours (2.062E+011 days) Half-Life from Model Lake : 5.399E+013 hours (2.249E+012 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 4.52e-006 4.36 1000 Water 7.68 900 1000 Soil 71 1.8e+003 1000 Sediment 21.3 8.1e+003 0 Persistence Time: 2.32e+003 hr
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