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2-Cyclobutyl-N-(4-iodophenyl)acetamide
c1cc(ccc1NC(=O)CC2CCC2)I
InChI=1S/C12H14INO/c13-10-4-6-11(7-5-10)14-12(15)8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,14,15)
SNGADVVCMULKLL-UHFFFAOYSA-N
CSID:532972, http://www.chemspider.com/Chemical-Structure.532972.html (accessed 20:04, Jul 1, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.34 (Adapted Stein & Brown method) Melting Pt (deg C): 153.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-007 (Modified Grain method) Subcooled liquid VP: 6.52E-006 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): 3.511 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.780E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -7.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0490 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4036 (weeks-months) Biowin4 (Primary Survey Model) : 3.4714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3289 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4081 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): 0.000869 Pa (6.52E-006 mm Hg) Log Koa (Koawin est ): 11.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00345 Octanol/air (Koa) model: 0.0344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.216 Octanol/air (Koa) model: 0.733 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3551 E-12 cm3/molecule-sec Half-Life = 1.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.720 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 764.6 Log Koc: 2.883 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 = 2.415 (BCF = 260) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.303E+005 hours (2.21E+004 days) Half-Life from Model Lake : 5.785E+006 hours (2.411E+005 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.0158 27.4 1000 Water 11 900 1000 Soil 86.1 1.8e+003 1000 Sediment 2.91 8.1e+003 0 Persistence Time: 1.87e+003 hr
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