Try beta.chemspider
4,7,7-Trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CC1(C2(CCC1(CC2=O)C(=O)NCCc3ccccc3)C)C
InChI=1S/C19H25NO2/c1-17(2)18(3)10-11-19(17,13-15(18)21)16(22)20-12-9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,22)
RCLXTSWXPPOGFG-UHFFFAOYSA-N
CSID:2195130, http://www.chemspider.com/Chemical-Structure.2195130.html (accessed 07:34, Apr 23, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.59 (Adapted Stein & Brown method) Melting Pt (deg C): 189.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-009 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 8.959 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.235E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -9.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4530 Biowin2 (Non-Linear Model) : 0.1421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7716 (months ) Biowin4 (Primary Survey Model) : 3.0750 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3638 Biowin6 (MITI Non-Linear Model): 0.1782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0799 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): 6.71E-005 Pa (5.03E-007 mm Hg) Log Koa (Koawin est ): 13.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0447 Octanol/air (Koa) model: 11.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.618 Mackay model : 0.782 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5524 E-12 cm3/molecule-sec Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8611 Log Koc: 3.935 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 = 2.131 (BCF = 135.3) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 2.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.052E+008 hours (1.689E+007 days) Half-Life from Model Lake : 4.421E+009 hours (1.842E+008 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 3.84e-005 10.5 1000 Water 8.91 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.86e+003 hr
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