N-(2,4-Dimethoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CC1(C2(CCC1(CC2=O)C(=O)Nc3ccc(cc3OC)OC)C)C
InChI=1S/C19H25NO4/c1-17(2)18(3)8-9-19(17,11-15(18)21)16(22)20-13-7-6-12(23-4)10-14(13)24-5/h6-7,10H,8-9,11H2,1-5H3,(H,20,22)
KGZXBLVFBLTHAY-UHFFFAOYSA-N
CSID:2253272, http://www.chemspider.com/Chemical-Structure.2253272.html (accessed 17:46, Apr 19, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.69 (Adapted Stein & Brown method) Melting Pt (deg C): 200.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-007 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): 28.22 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.751E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -12.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5188 Biowin2 (Non-Linear Model) : 0.4670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6375 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2467 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6497 Biowin6 (MITI Non-Linear Model): 0.4224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8145 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 14.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.0699 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.957 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 291.2 Log Koc: 2.464 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 = 1.512 (BCF = 32.5) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.199E+010 hours (2.166E+009 days) Half-Life from Model Lake : 5.672E+011 hours (2.363E+010 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 4.75e-007 1.91 1000 Water 7.81 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 0.159 3.89e+004 0 Persistence Time: 6.08e+003 hr
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