Try beta.chemspider
- 1 of 1 defined stereocentres
3-Cyclobutyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-alanine
c1ccc2c(c1)-c3ccccc3C2COC(=O)N[C@H](CC4CCC4)C(=O)O
InChI=1S/C22H23NO4/c24-21(25)20(12-14-6-5-7-14)23-22(26)27-13-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)19/h1-4,8-11,14,19-20H,5-7,12-13H2,(H,23,26)(H,24,25)/t20-/m1/s1
FOJRBUNCWCPLNH-HXUWFJFHSA-N
CSID:2036957, http://www.chemspider.com/Chemical-Structure.2036957.html (accessed 13:15, May 14, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.35 (Adapted Stein & Brown method) Melting Pt (deg C): 219.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.3E-011 (Modified Grain method) Subcooled liquid VP: 1.12E-008 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): 0.08904 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.022E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -11.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7805 Biowin2 (Non-Linear Model) : 0.5123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6347 (weeks-months) Biowin4 (Primary Survey Model) : 3.8312 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0616 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2564 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): 1.49E-006 Pa (1.12E-008 mm Hg) Log Koa (Koawin est ): 16.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01 Octanol/air (Koa) model: 4.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.4472 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.071E+004 Log Koc: 4.705 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 7.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.583E+010 hours (6.596E+008 days) Half-Life from Model Lake : 1.727E+011 hours (7.196E+009 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 5.38e-005 7.24 1000 Water 9.33 900 1000 Soil 79.2 1.8e+003 1000 Sediment 11.5 8.1e+003 0 Persistence Time: 2.07e+003 hr
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