Try beta.chemspider
4,7,7-Trimethyl-3-oxo-N,N-diphenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CC1(C2(CCC1(OC2=O)C(=O)N(c3ccccc3)c4ccccc4)C)C
InChI=1S/C22H23NO3/c1-20(2)21(3)14-15-22(20,26-19(21)25)18(24)23(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3
UOAFRVOULZECKY-UHFFFAOYSA-N
CSID:2223617, http://www.chemspider.com/Chemical-Structure.2223617.html (accessed 09:51, Apr 25, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.60 (Adapted Stein & Brown method) Melting Pt (deg C): 210.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-010 (Modified Grain method) Subcooled liquid VP: 3.76E-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): 55.3 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.384E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -7.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6699 Biowin2 (Non-Linear Model) : 0.9625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9206 (months ) Biowin4 (Primary Survey Model) : 3.3274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4687 Biowin6 (MITI Non-Linear Model): 0.2141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5593 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): 5.01E-006 Pa (3.76E-008 mm Hg) Log Koa (Koawin est ): 10.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.598 Octanol/air (Koa) model: 0.00265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.175 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1067 E-12 cm3/molecule-sec Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.410 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.925E+004 Log Koc: 4.284 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 = 1.151 (BCF = 14.15) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 5.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.92E+006 hours (8E+004 days) Half-Life from Model Lake : 2.095E+007 hours (8.728E+005 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.0707 8.82 1000 Water 17.4 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.125 1.3e+004 0 Persistence Time: 1.93e+003 hr
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