Try beta.chemspider
9H-Fluoren-9-ylmethyl (2-oxoethyl)carbamate
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC=O
InChI=1S/C17H15NO3/c19-10-9-18-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16H,9,11H2,(H,18,20)
DBTMQODRSDEGRZ-UHFFFAOYSA-N
CSID:9034217, http://www.chemspider.com/Chemical-Structure.9034217.html (accessed 01:27, May 3, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.87 (Adapted Stein & Brown method) Melting Pt (deg C): 160.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method) Subcooled liquid VP: 2.72E-006 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): 13.95 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.919E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -9.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0325 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4783 (weeks-months) Biowin4 (Primary Survey Model) : 3.7636 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3980 Biowin6 (MITI Non-Linear Model): 0.4133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1658 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): 0.000363 Pa (2.72E-006 mm Hg) Log Koa (Koawin est ): 11.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00827 Octanol/air (Koa) model: 0.232 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.23 Mackay model : 0.398 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9077 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.923 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.314 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5698 Log Koc: 3.756 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.314E-004 L/mol-sec Kb Half-Life at pH 8: 167.106 years Kb Half-Life at pH 7: 1671.060 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.052 (BCF = 11.26) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 4.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.037E+008 hours (8.489E+006 days) Half-Life from Model Lake : 2.223E+009 hours (9.261E+007 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 5.81e-005 5.85 1000 Water 18.7 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 1.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight