Try beta.chemspider
1-(1-Ethylcyclopentyl)-1-phenyl-4-(1-piperidinyl)-2-butyn-1-ol
CCC1(CCCC1)C(C#CCN2CCCCC2)(c3ccccc3)O
InChI=1S/C22H31NO/c1-2-21(14-7-8-15-21)22(24,20-12-5-3-6-13-20)16-11-19-23-17-9-4-10-18-23/h3,5-6,12-13,24H,2,4,7-10,14-15,17-19H2,1H3
IPOLUNCXWXXHAX-UHFFFAOYSA-N
CSID:2112830, http://www.chemspider.com/Chemical-Structure.2112830.html (accessed 15:05, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.32 (Adapted Stein & Brown method) Melting Pt (deg C): 176.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-009 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 1.766 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.889 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 : 5.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.449E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -8.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1476 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8228 (months ) Biowin4 (Primary Survey Model) : 2.7881 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1121 Biowin6 (MITI Non-Linear Model): 0.0354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2739 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): 5.07E-006 Pa (3.8E-008 mm Hg) Log Koa (Koawin est ): 14.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.592 Octanol/air (Koa) model: 36.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.6627 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 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): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.979E+004 Log Koc: 4.953 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 = 3.538 (BCF = 3449) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 5.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+007 hours (8.464E+005 days) Half-Life from Model Lake : 2.216E+008 hours (9.233E+006 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00409 1.88 1000 Water 4.24 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 36.3 1.3e+004 0 Persistence Time: 4.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight