Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoate
O=C(OC(C)(C)C)CC[C@@H](C=O)NC(=O)OCC3c1ccccc1c2c3cccc2
InChI=1S/C24H27NO5/c1-24(2,3)30-22(27)13-12-16(14-26)25-23(28)29-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,25,28)/t16-/m0/s1
BCIPGSZQUDLGSY-INIZCTEOSA-N
CSID:8915591, http://www.chemspider.com/Chemical-Structure.8915591.html (accessed 06:11, Apr 27, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.92 (Adapted Stein & Brown method) Melting Pt (deg C): 191.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.92E-010 (Modified Grain method) Subcooled liquid VP: 4.39E-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): 0.06723 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.347E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -11.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9617 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1231 (months ) Biowin4 (Primary Survey Model) : 3.6542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4280 Biowin6 (MITI Non-Linear Model): 0.3063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3751 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): 5.85E-006 Pa (4.39E-008 mm Hg) Log Koa (Koawin est ): 15.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.513 Octanol/air (Koa) model: 1.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4147 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.621E+004 Log Koc: 4.559 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec Kb Half-Life at pH 8: 335.500 days Kb Half-Life at pH 7: 9.185 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.446 (BCF = 279.5) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 4.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.505E+010 hours (1.044E+009 days) Half-Life from Model Lake : 2.733E+011 hours (1.139E+010 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 5.86e-006 4.47 1000 Water 8.37 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.95e+003 hr
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