Try beta.chemspider
4-(Dibenzylamino)-1,1-diphenyl-2-butyn-1-ol
c1ccc(cc1)CN(CC#CC(c2ccccc2)(c3ccccc3)O)Cc4ccccc4
InChI=1S/C30H27NO/c32-30(28-18-9-3-10-19-28,29-20-11-4-12-21-29)22-13-23-31(24-26-14-5-1-6-15-26)25-27-16-7-2-8-17-27/h1-12,14-21,32H,23-25H2
FBUNMTKYPFYKAM-UHFFFAOYSA-N
CSID:1465924, http://www.chemspider.com/Chemical-Structure.1465924.html (accessed 22:24, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.95 (Adapted Stein & Brown method) Melting Pt (deg C): 236.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-014 (Modified Grain method) Subcooled liquid VP: 5.03E-012 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): 0.1647 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Propargyl Amines Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.807E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -12.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6719 Biowin2 (Non-Linear Model) : 0.5817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8975 (months ) Biowin4 (Primary Survey Model) : 2.8234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4449 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5976 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): 6.71E-010 Pa (5.03E-012 mm Hg) Log Koa (Koawin est ): 18.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47E+003 Octanol/air (Koa) model: 8.13E+005 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 = 137.4803 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.934 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 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 : 1.258E+007 Log Koc: 7.100 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 = 3.960 (BCF = 9118) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 8.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.445E+011 hours (6.02E+009 days) Half-Life from Model Lake : 1.576E+012 hours (6.568E+010 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00458 1.87 1000 Water 2.4 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 50.7 1.3e+004 0 Persistence Time: 4.92e+003 hr
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