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N-Heptyl-4-[(1-hydroxycyclohexyl)ethynyl]benzamide
CCCCCCCNC(=O)c1ccc(cc1)C#CC2(CCCCC2)O
InChI=1S/C22H31NO2/c1-2-3-4-5-9-18-23-21(24)20-12-10-19(11-13-20)14-17-22(25)15-7-6-8-16-22/h10-13,25H,2-9,15-16,18H2,1H3,(H,23,24)
NJJDAYLCXITVFN-UHFFFAOYSA-N
CSID:534536, http://www.chemspider.com/Chemical-Structure.534536.html (accessed 18:15, May 21, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.12 (Adapted Stein & Brown method) Melting Pt (deg C): 217.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-013 (Modified Grain method) Subcooled liquid VP: 9.16E-011 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): 0.08876 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.121E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -10.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7196 Biowin2 (Non-Linear Model) : 0.7254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4765 (weeks-months) Biowin4 (Primary Survey Model) : 3.6761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3188 Biowin6 (MITI Non-Linear Model): 0.1433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2892 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): 1.22E-008 Pa (9.16E-011 mm Hg) Log Koa (Koawin est ): 16.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 246 Octanol/air (Koa) model: 1.24E+004 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 = 58.1628 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.207 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 1.692E+004 Log Koc: 4.229 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 = 3.714 (BCF = 5171) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 2.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.161E+009 hours (1.734E+008 days) Half-Life from Model Lake : 4.54E+010 hours (1.892E+009 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.0132 4.39 1000 Water 4.49 900 1000 Soil 52 1.8e+003 1000 Sediment 43.5 8.1e+003 0 Persistence Time: 2.87e+003 hr
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