Try beta.chemspider
- 1 of 1 defined stereocentres
O-[4-(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-piperidinyl)butyl]-N-(methylsulfonyl)-L-tyrosine
O=S(=O)(N[C@H](C(=O)O)Cc2ccc(OCCCCC1CCN(C(=O)OC(C)(C)C)CC1)cc2)C
InChI=1S/C24H38N2O7S/c1-24(2,3)33-23(29)26-14-12-18(13-15-26)7-5-6-16-32-20-10-8-19(9-11-20)17-21(22(27)28)25-34(4,30)31/h8-11,18,21,25H,5-7,12-17H2,1-4H3,(H,27,28)/t21-/m0/s1
XRUIHDJDDLAMFT-NRFANRHFSA-N
CSID:8499109, http://www.chemspider.com/Chemical-Structure.8499109.html (accessed 03:22, Jul 5, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.46 (Adapted Stein & Brown method) Melting Pt (deg C): 263.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-013 (Modified Grain method) Subcooled liquid VP: 4.43E-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): 0.09749 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.336E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -14.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6650 Biowin2 (Non-Linear Model) : 0.2113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0700 (months ) Biowin4 (Primary Survey Model) : 3.5627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1536 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4576 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): 5.91E-009 Pa (4.43E-011 mm Hg) Log Koa (Koawin est ): 19.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 508 Octanol/air (Koa) model: 7.1E+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 = 86.2972 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.487 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 : 2.208E+004 Log Koc: 4.344 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 8.47E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.544E+013 hours (6.432E+011 days) Half-Life from Model Lake : 1.684E+014 hours (7.016E+012 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 1.2e-005 2.97 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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