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2-[2-(4-Cyclohexylphenoxy)ethyl]-3-hydroxy-3-phenyl-1-isoindolinone
c1ccc(cc1)C2(c3ccccc3C(=O)N2CCOc4ccc(cc4)C5CCCCC5)O
InChI=1S/C28H29NO3/c30-27-25-13-7-8-14-26(25)28(31,23-11-5-2-6-12-23)29(27)19-20-32-24-17-15-22(16-18-24)21-9-3-1-4-10-21/h2,5-8,11-18,21,31H,1,3-4,9-10,19-20H2
XETDZUGBNUKSNB-UHFFFAOYSA-N
CSID:4101120, http://www.chemspider.com/Chemical-Structure.4101120.html (accessed 08:09, Jun 16, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.73 (Adapted Stein & Brown method) Melting Pt (deg C): 254.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-016 (Modified Grain method) Subcooled liquid VP: 3.09E-013 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): 0.01383 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0071792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.962E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -12.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8849 Biowin2 (Non-Linear Model) : 0.9262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8771 (months ) Biowin4 (Primary Survey Model) : 3.2964 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1242 Biowin6 (MITI Non-Linear Model): 0.0341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5399 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): 4.12E-011 Pa (3.09E-013 mm Hg) Log Koa (Koawin est ): 19.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.28E+004 Octanol/air (Koa) model: 2.59E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.6401 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.612 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.226E+005 Log Koc: 5.348 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 = 3.965 (BCF = 9222) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 2.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.551E+011 hours (1.896E+010 days) Half-Life from Model Lake : 4.965E+012 hours (2.069E+011 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.0166 3.22 1000 Water 2.51 1.44e+003 1000 Soil 43.7 2.88e+003 1000 Sediment 53.8 1.3e+004 0 Persistence Time: 4.56e+003 hr
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