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N,5-Dimethyl-N-(1-naphthylmethyl)-5-phenyl-3-hexyn-1-amine
CC(C)(C#CCCN(C)CC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3
InChI=1S/C25H27N/c1-25(2,23-15-5-4-6-16-23)18-9-10-19-26(3)20-22-14-11-13-21-12-7-8-17-24(21)22/h4-8,11-17H,10,19-20H2,1-3H3
ALGWIUDMAZZTBC-UHFFFAOYSA-N
CSID:8150200, http://www.chemspider.com/Chemical-Structure.8150200.html (accessed 22:44, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.07 (Adapted Stein & Brown method) Melting Pt (deg C): 188.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-009 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 0.122 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0068971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.777E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -6.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3239 Biowin2 (Non-Linear Model) : 0.0182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9996 (months ) Biowin4 (Primary Survey Model) : 2.9185 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1781 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6941 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): 5.19E-005 Pa (3.89E-007 mm Hg) Log Koa (Koawin est ): 13.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0578 Octanol/air (Koa) model: 4.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.676 Mackay model : 0.822 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.0869 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 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): 0.749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.5E+006 Log Koc: 6.929 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 = 4.498 (BCF = 3.146e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 7.94E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363E+005 hours (5678 days) Half-Life from Model Lake : 1.487E+006 hours (6.195E+004 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.0121 1.48 1000 Water 1.65 1.44e+003 1000 Soil 33.9 2.88e+003 1000 Sediment 64.4 1.3e+004 0 Persistence Time: 4.73e+003 hr
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