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7-(Diisopropylamino)-2,2-dimethyl-3-phenyl-5-heptyn-3-ol
CC(C)N(CC#CCC(c1ccccc1)(C(C)(C)C)O)C(C)C
InChI=1S/C21H33NO/c1-17(2)22(18(3)4)16-12-11-15-21(23,20(5,6)7)19-13-9-8-10-14-19/h8-10,13-14,17-18,23H,15-16H2,1-7H3
NPWLFLRPWYTRKE-UHFFFAOYSA-N
CSID:2935027, http://www.chemspider.com/Chemical-Structure.2935027.html (accessed 10:55, May 11, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.34 (Adapted Stein & Brown method) Melting Pt (deg C): 136.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-008 (Modified Grain method) Subcooled liquid VP: 8.49E-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): 4.562 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.731 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 : 2.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.888E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -8.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1523 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8449 (months ) Biowin4 (Primary Survey Model) : 2.8026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1346 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0029 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): 0.000113 Pa (8.49E-007 mm Hg) Log Koa (Koawin est ): 13.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0265 Octanol/air (Koa) model: 3.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.489 Mackay model : 0.68 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.9261 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 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): 0.584 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.312E+004 Log Koc: 4.364 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 = 3.219 (BCF = 1658) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 2.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.148E+006 hours (2.145E+005 days) Half-Life from Model Lake : 5.616E+007 hours (2.34E+006 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.00153 1.75 1000 Water 5.9 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 21.9 1.3e+004 0 Persistence Time: 3.53e+003 hr
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