- 1 of 1 defined stereocentres
N-{[4-(2-Phenyl-2H-tetrazol-5-yl)phenyl]sulfonyl}-D-tryptophan
c1ccc(cc1)n2nc(nn2)c3ccc(cc3)S(=O)(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)O
InChI=1S/C24H20N6O4S/c31-24(32)22(14-17-15-25-21-9-5-4-8-20(17)21)28-35(33,34)19-12-10-16(11-13-19)23-26-29-30(27-23)18-6-2-1-3-7-18/h1-13,15,22,25,28H,14H2,(H,31,32)/t22-/m1/s1
NLABJQQLMHAJIL-JOCHJYFZSA-N
CSID:8045791, http://www.chemspider.com/Chemical-Structure.8045791.html (accessed 22:26, Apr 19, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.43 (Adapted Stein & Brown method) Melting Pt (deg C): 330.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-018 (Modified Grain method) Subcooled liquid VP: 6.46E-015 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): 26.2 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.785 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 : 7.68E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.496E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -20.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7704 Biowin2 (Non-Linear Model) : 0.2872 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4314 (weeks-months) Biowin4 (Primary Survey Model) : 3.4648 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5514 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3826 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): 8.61E-013 Pa (6.46E-015 mm Hg) Log Koa (Koawin est ): 22.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+006 Octanol/air (Koa) model: 1.33E+010 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 = 222.5978 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 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 : 6.854E+006 Log Koc: 6.836 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: 2.23 (estimated) Volatilization from Water: Henry LC: 7.68E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685E+019 hours (7.021E+017 days) Half-Life from Model Lake : 1.838E+020 hours (7.659E+018 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 2.61e-007 1.15 1000 Water 19.3 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.53e+003 hr
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