Try beta.chemspider
- 3 of 3 defined stereocentres
2-Bromo-N-[(1S,2S)-1-hydroxy-1-phenyl-2-propanyl]-N,Nalpha,O-trimethyl-D-tyrosinamide
C[C@@H]([C@H](c1ccccc1)O)N(C)C(=O)[C@@H](Cc2ccc(cc2Br)OC)NC
InChI=1S/C21H27BrN2O3/c1-14(20(25)15-8-6-5-7-9-15)24(3)21(26)19(23-2)12-16-10-11-17(27-4)13-18(16)22/h5-11,13-14,19-20,23,25H,12H2,1-4H3/t14-,19+,20+/m0/s1
XVWWQZXYKUIJSG-VHKYSDTDSA-N
CSID:13088510, http://www.chemspider.com/Chemical-Structure.13088510.html (accessed 05:28, Aug 1, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.97 (Adapted Stein & Brown method) Melting Pt (deg C): 219.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.9E-013 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 4.279 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1275 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.899E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -15.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2673 Biowin2 (Non-Linear Model) : 0.9909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1203 (months ) Biowin4 (Primary Survey Model) : 3.4577 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0006 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5277 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): 9.31E-009 Pa (6.98E-011 mm Hg) Log Koa (Koawin est ): 18.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 322 Octanol/air (Koa) model: 2.26E+006 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 = 140.4989 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.914 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 : 1.008E+004 Log Koc: 4.003 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 = 1.025 (BCF = 10.59) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 3.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.83E+014 hours (1.596E+013 days) Half-Life from Model Lake : 4.178E+015 hours (1.741E+014 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 2.94e-007 1.83 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.314 1.3e+004 0 Persistence Time: 2.71e+003 hr
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