Try beta.chemspider
4,7,7-Trimethyl-3-oxo-N-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
CC1(C2CCC1(C(C2)NC(=O)C34CCC(C3(C)C)(C(=O)C4)C)C)C
InChI=1S/C21H33NO2/c1-17(2)13-7-8-19(17,5)14(11-13)22-16(24)21-10-9-20(6,15(23)12-21)18(21,3)4/h13-14H,7-12H2,1-6H3,(H,22,24)
BMSMPYBXRWNIIJ-UHFFFAOYSA-N
CSID:2927485, http://www.chemspider.com/Chemical-Structure.2927485.html (accessed 21:13, Apr 28, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.31 (Adapted Stein & Brown method) Melting Pt (deg C): 186.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) Subcooled liquid VP: 6.8E-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): 0.463 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.309E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -8.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1129 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3293 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4541 Biowin6 (MITI Non-Linear Model): 0.1137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9134 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): 9.07E-005 Pa (6.8E-007 mm Hg) Log Koa (Koawin est ): 13.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0331 Octanol/air (Koa) model: 9.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.544 Mackay model : 0.726 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2434 E-12 cm3/molecule-sec Half-Life = 0.408 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3552 Log Koc: 3.551 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 = 3.121 (BCF = 1321) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 5.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.835E+007 hours (7.645E+005 days) Half-Life from Model Lake : 2.002E+008 hours (8.34E+006 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.000222 9.78 1000 Water 2.97 4.32e+003 1000 Soil 83.8 8.64e+003 1000 Sediment 13.2 3.89e+004 0 Persistence Time: 9.35e+003 hr
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