Try beta.chemspider
- 2 of 2 defined stereocentres
(2S,3S)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoic acid
CC(C)C[C@@H]([C@@H](C(=O)O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3
InChI=1S/C22H25NO5/c1-13(2)11-19(20(24)21(25)26)23-22(27)28-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-20,24H,11-12H2,1-2H3,(H,23,27)(H,25,26)/t19-,20-/m0/s1
HZHTWMSZVZTEEL-PMACEKPBSA-N
CSID:2043009, http://www.chemspider.com/Chemical-Structure.2043009.html (accessed 15:22, May 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.03 (Adapted Stein & Brown method) Melting Pt (deg C): 230.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.84E-014 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.6182 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.399E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -13.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9306 Biowin2 (Non-Linear Model) : 0.7132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7548 (weeks ) Biowin4 (Primary Survey Model) : 3.9346 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1262 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2939 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): 1.69E-009 Pa (1.27E-011 mm Hg) Log Koa (Koawin est ): 16.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+003 Octanol/air (Koa) model: 1.96E+004 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 = 50.9643 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.518 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 : 2080 Log Koc: 3.318 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.172E+011 hours (3.822E+010 days) Half-Life from Model Lake : 1.001E+013 hours (4.169E+011 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.0023 5.04 1000 Water 16.1 360 1000 Soil 83 720 1000 Sediment 0.894 3.24e+003 0 Persistence Time: 784 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight