Try beta.chemspider
2,2-Dimethyl-3-phenyl-7-(1-pyrrolidinyl)-5-heptyn-3-ol
CC(C)(C)C(CC#CCN1CCCC1)(c2ccccc2)O
InChI=1S/C19H27NO/c1-18(2,3)19(21,17-11-5-4-6-12-17)13-7-8-14-20-15-9-10-16-20/h4-6,11-12,21H,9-10,13-16H2,1-3H3
ILIJYNTWIPCYLF-UHFFFAOYSA-N
CSID:2398313, http://www.chemspider.com/Chemical-Structure.2398313.html (accessed 07:33, Apr 23, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.87 (Adapted Stein & Brown method) Melting Pt (deg C): 148.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-008 (Modified Grain method) Subcooled liquid VP: 8.19E-007 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): 44.03 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 224.18 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 : 5.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.855E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -8.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1666 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9114 (months ) Biowin4 (Primary Survey Model) : 2.8459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1334 Biowin6 (MITI Non-Linear Model): 0.0358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8330 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): 0.000109 Pa (8.19E-007 mm Hg) Log Koa (Koawin est ): 12.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0275 Octanol/air (Koa) model: 1.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.498 Mackay model : 0.687 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.6572 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.021 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): 0.593 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.031E+004 Log Koc: 4.013 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 = 2.490 (BCF = 308.9) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 5.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.963E+007 hours (8.178E+005 days) Half-Life from Model Lake : 2.141E+008 hours (8.921E+006 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.000503 2.04 1000 Water 8.35 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.52 1.3e+004 0 Persistence Time: 2.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight