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N-(2-Cyclohexyl-2-phenylethyl)-4-methylbenzamide
Cc1ccc(cc1)C(=O)NCC(c2ccccc2)C3CCCCC3
InChI=1S/C22H27NO/c1-17-12-14-20(15-13-17)22(24)23-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19,21H,3,6-7,10-11,16H2,1H3,(H,23,24)
AXTRHNMSMUZCOB-UHFFFAOYSA-N
CSID:4463176, http://www.chemspider.com/Chemical-Structure.4463176.html (accessed 00:59, May 3, 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) = 6.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.09 (Adapted Stein & Brown method) Melting Pt (deg C): 201.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 8.23E-008 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): 0.0197 log Kow used: 6.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.448E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.64 (KowWin est) Log Kaw used: -7.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0421 Biowin2 (Non-Linear Model) : 0.9835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3069 (weeks-months) Biowin4 (Primary Survey Model) : 3.4572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1486 Biowin6 (MITI Non-Linear Model): 0.0609 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3602 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): 1.1E-005 Pa (8.23E-008 mm Hg) Log Koa (Koawin est ): 13.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.273 Octanol/air (Koa) model: 18.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2227 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.863 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.468E+005 Log Koc: 5.540 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 = 4.411 (BCF = 2.575e+004) log Kow used: 6.64 (estimated) Volatilization from Water: Henry LC: 1.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.552E+005 hours (3.147E+004 days) Half-Life from Model Lake : 8.239E+006 hours (3.433E+005 days) Removal In Wastewater Treatment: Total removal: 93.60 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 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 0.0395 7.73 1000 Water 2.18 900 1000 Soil 38.1 1.8e+003 1000 Sediment 59.7 8.1e+003 0 Persistence Time: 3.48e+003 hr
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