Try beta.chemspider
4-(Diisopropylamino)-1,1-diphenyl-2-butyn-1-ol
CC(C)N(CC#CC(c1ccccc1)(c2ccccc2)O)C(C)C
InChI=1S/C22H27NO/c1-18(2)23(19(3)4)17-11-16-22(24,20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,18-19,24H,17H2,1-4H3
SBHJPMYOYWORPO-UHFFFAOYSA-N
CSID:1460739, http://www.chemspider.com/Chemical-Structure.1460739.html (accessed 23:37, Jun 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.07 (Adapted Stein & Brown method) Melting Pt (deg C): 160.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-009 (Modified Grain method) Subcooled liquid VP: 6.67E-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): 14.71 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.472 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 : 3.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.735E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -9.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4615 Biowin2 (Non-Linear Model) : 0.1297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0659 (months ) Biowin4 (Primary Survey Model) : 2.9523 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2295 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7149 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): 8.89E-006 Pa (6.67E-008 mm Hg) Log Koa (Koawin est ): 14.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.337 Octanol/air (Koa) model: 42.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.1708 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.872 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): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.587E+004 Log Koc: 4.819 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 = 2.729 (BCF = 536.1) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 3.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.658E+008 hours (1.107E+007 days) Half-Life from Model Lake : 2.899E+009 hours (1.208E+008 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.000282 1.74 1000 Water 7.81 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.86 1.3e+004 0 Persistence Time: 3.06e+003 hr
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