Try beta.chemspider
N-(2-Furylmethyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CC1(CC2(CCO1)C(CC(=O)O2)C(=O)NCc3ccco3)C
InChI=1S/C16H21NO5/c1-15(2)10-16(5-7-21-15)12(8-13(18)22-16)14(19)17-9-11-4-3-6-20-11/h3-4,6,12H,5,7-10H2,1-2H3,(H,17,19)
CLAKOMBACUERDF-UHFFFAOYSA-N
CSID:2203055, http://www.chemspider.com/Chemical-Structure.2203055.html (accessed 12:00, Apr 24, 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) = 0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.07 (Adapted Stein & Brown method) Melting Pt (deg C): 202.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method) Subcooled liquid VP: 9.8E-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): 3962 log Kow used: 0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.337E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (KowWin est) Log Kaw used: -12.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2703 Biowin2 (Non-Linear Model) : 0.1884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1731 (months ) Biowin4 (Primary Survey Model) : 3.5221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4660 Biowin6 (MITI Non-Linear Model): 0.2257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3790 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): 1.31E-005 Pa (9.8E-008 mm Hg) Log Koa (Koawin est ): 13.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.23 Octanol/air (Koa) model: 2.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.0988 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 442.4 Log Koc: 2.646 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: 0.52 (estimated) Volatilization from Water: Henry LC: 7.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.389E+011 hours (5.787E+009 days) Half-Life from Model Lake : 1.515E+012 hours (6.313E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.09e-006 2 1000 Water 47.2 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.21e+003 hr
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