Try beta.chemspider
2-(Cyclohexylmethyl)-5-fluoro-1H-isoindole-1,3(2H)-dione
c1cc2c(cc1F)C(=O)N(C2=O)CC3CCCCC3
InChI=1S/C15H16FNO2/c16-11-6-7-12-13(8-11)15(19)17(14(12)18)9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
UFYMWECIADKVRP-UHFFFAOYSA-N
CSID:1260146, http://www.chemspider.com/Chemical-Structure.1260146.html (accessed 05:27, May 7, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.36 (Adapted Stein & Brown method) Melting Pt (deg C): 186.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-008 (Modified Grain method) Subcooled liquid VP: 7.18E-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): 6.523 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.854E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -5.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6231 Biowin2 (Non-Linear Model) : 0.3314 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6217 (weeks-months) Biowin4 (Primary Survey Model) : 3.4707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1312 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0809 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): 9.57E-005 Pa (7.18E-007 mm Hg) Log Koa (Koawin est ): 9.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0313 Octanol/air (Koa) model: 0.00144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.531 Mackay model : 0.715 Octanol/air (Koa) model: 0.103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.9489 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.862 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.499000 E-17 cm3/molecule-sec Half-Life = 2.297 Days (at 7E11 mol/cm3) Half-Life = 55.118 Hrs Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3410 Log Koc: 3.533 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 = 2.453 (BCF = 283.5) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 5.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.845E+004 hours (768.8 days) Half-Life from Model Lake : 2.014E+005 hours (8392 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.11 3.49 1000 Water 15.4 900 1000 Soil 80 1.8e+003 1000 Sediment 4.5 8.1e+003 0 Persistence Time: 1.23e+003 hr
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