Try beta.chemspider
1,1-Diphenyl-4-(1-piperidinyl)-2-butyn-1-ol
c1ccc(cc1)C(C#CCN2CCCCC2)(c3ccccc3)O
InChI=1S/C21H23NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-9,16-18H2
MGWAMKURIHGGNO-UHFFFAOYSA-N
CSID:107580, http://www.chemspider.com/Chemical-Structure.107580.html (accessed 07:34, Apr 25, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.27 (Adapted Stein & Brown method) Melting Pt (deg C): 179.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-010 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 44.86 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.923 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 : 1.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.065E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -10.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4691 Biowin2 (Non-Linear Model) : 0.1576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1013 (months ) Biowin4 (Primary Survey Model) : 2.9754 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0165 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6650 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): 3.61E-006 Pa (2.71E-008 mm Hg) Log Koa (Koawin est ): 14.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.83 Octanol/air (Koa) model: 45.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.0249 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 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): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.418E+004 Log Koc: 4.734 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 = 2.378 (BCF = 238.7) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.811E+008 hours (3.254E+007 days) Half-Life from Model Lake : 8.521E+009 hours (3.55E+008 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.000248 1.89 1000 Water 8.51 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.92e+003 hr
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