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N-[4-(Adamantan-1-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)COc5ccc(cc5Cl)Cl
InChI=1S/C24H25Cl2NO2/c25-19-3-6-22(21(26)10-19)29-14-23(28)27-20-4-1-18(2-5-20)24-11-15-7-16(12-24)9-17(8-15)13-24/h1-6,10,15-17H,7-9,11-14H2,(H,27,28)
NJAPCBLKTQMXPS-UHFFFAOYSA-N
CSID:2899365, http://www.chemspider.com/Chemical-Structure.2899365.html (accessed 22:43, Apr 28, 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) = 7.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.07 (Adapted Stein & Brown method) Melting Pt (deg C): 237.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-012 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.0004941 log Kow used: 7.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00025231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.094E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.73 (KowWin est) Log Kaw used: -8.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3359 Biowin2 (Non-Linear Model) : 0.0195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5104 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0252 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0962 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9363 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): 1.61E-007 Pa (1.21E-009 mm Hg) Log Koa (Koawin est ): 16.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.6 Octanol/air (Koa) model: 2.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3104 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.184 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 : 6.756E+005 Log Koc: 5.830 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 = 3.808 (BCF = 6421) log Kow used: 7.73 (estimated) Volatilization from Water: Henry LC: 1.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.64E+006 hours (4.017E+005 days) Half-Life from Model Lake : 1.052E+008 hours (4.382E+006 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0171 6.37 1000 Water 0.709 4.32e+003 1000 Soil 44.1 8.64e+003 1000 Sediment 55.2 3.89e+004 0 Persistence Time: 1.18e+004 hr
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