Try beta.chemspider
N-(4-Iodophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CC1(C2CCC(C2)(C1=O)C(=O)Nc3ccc(cc3)I)C
InChI=1S/C16H18INO2/c1-15(2)10-7-8-16(9-10,13(15)19)14(20)18-12-5-3-11(17)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,18,20)
IDCVMYHMPRGUNC-UHFFFAOYSA-N
CSID:3915973, http://www.chemspider.com/Chemical-Structure.3915973.html (accessed 20:12, Jul 6, 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): 469.85 (Adapted Stein & Brown method) Melting Pt (deg C): 198.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-009 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.2243 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.261E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -10.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3444 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8064 (months ) Biowin4 (Primary Survey Model) : 3.0441 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3271 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6536 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): 2.09E-005 Pa (1.57E-007 mm Hg) Log Koa (Koawin est ): 15.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.143 Octanol/air (Koa) model: 537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.838 Mackay model : 0.92 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4578 E-12 cm3/molecule-sec Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.303 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 581.2 Log Koc: 2.764 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 = 3.122 (BCF = 1324) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+009 hours (4.682E+007 days) Half-Life from Model Lake : 1.226E+010 hours (5.108E+008 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 3.38e-005 16.6 1000 Water 6.31 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 17.6 1.3e+004 0 Persistence Time: 3.46e+003 hr
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