Try beta.chemspider
N-[2-(Cycloheptylamino)-2-oxoethyl]-2-iodobenzamide
c1ccc(c(c1)C(=O)NCC(=O)NC2CCCCCC2)I
InChI=1S/C16H21IN2O2/c17-14-10-6-5-9-13(14)16(21)18-11-15(20)19-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,11H2,(H,18,21)(H,19,20)
YONXNBNSNUQEQY-UHFFFAOYSA-N
CSID:1988047, http://www.chemspider.com/Chemical-Structure.1988047.html (accessed 04:21, May 9, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.18 (Adapted Stein & Brown method) Melting Pt (deg C): 236.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-012 (Modified Grain method) Subcooled liquid VP: 1.44E-009 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): 2.554 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 160.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.571E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -8.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2187 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1613 (months ) Biowin4 (Primary Survey Model) : 3.5540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3963 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3360 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): 1.92E-007 Pa (1.44E-009 mm Hg) Log Koa (Koawin est ): 12.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.6 Octanol/air (Koa) model: 0.834 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.5559 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1177 Log Koc: 3.071 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 = 2.074 (BCF = 118.7) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 2.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.081E+007 hours (1.701E+006 days) Half-Life from Model Lake : 4.452E+008 hours (1.855E+007 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.0658 7.22 1000 Water 10.8 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 1.2 1.3e+004 0 Persistence Time: 2.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight