Try beta.chemspider
- 1 of 1 defined stereocentres
Nalpha-Benzoyl-N-(4-nitrophenyl)-L-tyrosinamide
c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
InChI=1S/C22H19N3O5/c26-19-12-6-15(7-13-19)14-20(24-21(27)16-4-2-1-3-5-16)22(28)23-17-8-10-18(11-9-17)25(29)30/h1-13,20,26H,14H2,(H,23,28)(H,24,27)/t20-/m0/s1
CJERUMAUMMIPRF-FQEVSTJZSA-N
CSID:164219, http://www.chemspider.com/Chemical-Structure.164219.html (accessed 02:35, May 18, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.21 (Adapted Stein & Brown method) Melting Pt (deg C): 295.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-017 (Modified Grain method) Subcooled liquid VP: 3.58E-014 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): 3.338 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.577E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -16.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9684 Biowin2 (Non-Linear Model) : 0.9680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0288 (months ) Biowin4 (Primary Survey Model) : 3.5414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3636 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7431 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): 4.77E-012 Pa (3.58E-014 mm Hg) Log Koa (Koawin est ): 20.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28E+005 Octanol/air (Koa) model: 4.73E+007 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 = 60.5526 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.120 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5.571E+004 Log Koc: 4.746 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 = 2.112 (BCF = 129.5) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 5.67E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.079E+015 hours (8.663E+013 days) Half-Life from Model Lake : 2.268E+016 hours (9.451E+014 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.000148 4.24 1000 Water 8.96 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.13 1.3e+004 0 Persistence Time: 2.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight