Try beta.chemspider
- 1 of 1 defined stereocentres
N-(9H-Fluoren-9-ylacetyl)-S-methyl-L-cysteine
CSC[C@@H](C(=O)O)NC(=O)CC1c2ccccc2-c3c1cccc3
InChI=1S/C19H19NO3S/c1-24-11-17(19(22)23)20-18(21)10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1
AYTUWLODZRLRAV-KRWDZBQOSA-N
CSID:114015, http://www.chemspider.com/Chemical-Structure.114015.html (accessed 10:29, Apr 26, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.13 (Adapted Stein & Brown method) Melting Pt (deg C): 240.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-012 (Modified Grain method) Subcooled liquid VP: 8.47E-010 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): 0.2384 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.519E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -14.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9225 Biowin2 (Non-Linear Model) : 0.8881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6802 (weeks-months) Biowin4 (Primary Survey Model) : 3.8776 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1087 Biowin6 (MITI Non-Linear Model): 0.0353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5833 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): 1.13E-007 Pa (8.47E-010 mm Hg) Log Koa (Koawin est ): 18.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.6 Octanol/air (Koa) model: 3.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9355 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.297 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.294E+004 Log Koc: 4.112 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 = 0.500 (BCF = 3.162) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.56E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.935E+012 hours (2.89E+011 days) Half-Life from Model Lake : 7.565E+013 hours (3.152E+012 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 1.9e-006 6.59 1000 Water 11 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.21 8.1e+003 0 Persistence Time: 1.88e+003 hr
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