Try beta.chemspider
2-[3-(Aminomethyl)phenyl]-3-(hydroxy{2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl)propanoic acid
CC(C)C(NS(=O)(=O)c1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O
InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)
FNZHLCNFXRRIIC-UHFFFAOYSA-N
CSID:10152295, http://www.chemspider.com/Chemical-Structure.10152295.html (accessed 17:27, May 23, 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) = -2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 304.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75E-013 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 1346 log Kow used: -2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48420 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.555E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.41 (KowWin est) Log Kaw used: -20.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9405 Biowin2 (Non-Linear Model) : 0.6647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5310 (weeks-months) Biowin4 (Primary Survey Model) : 3.5572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4681 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0059 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 18.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 4.49E+005 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 = 70.1087 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.831 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 189 Log Koc: 2.277 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: -2.41 (estimated) Volatilization from Water: Henry LC: 5.21E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.396E+019 hours (9.982E+017 days) Half-Life from Model Lake : 2.613E+020 hours (1.089E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.99e-012 3.66 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight