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4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-2-butyn-1-amine
CN(C)CC#CC=C1c2ccccc2C=Cc3c1cccc3
InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3
OKCODFSHDQKCQN-UHFFFAOYSA-N
CSID:64489, http://www.chemspider.com/Chemical-Structure.64489.html (accessed 03:42, May 8, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.17 (Adapted Stein & Brown method) Melting Pt (deg C): 158.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-007 (Modified Grain method) Subcooled liquid VP: 6.96E-006 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): 1.662 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.846E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -7.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4064 Biowin2 (Non-Linear Model) : 0.0367 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3137 (weeks-months) Biowin4 (Primary Survey Model) : 3.1480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0872 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3559 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): 0.000928 Pa (6.96E-006 mm Hg) Log Koa (Koawin est ): 11.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00323 Octanol/air (Koa) model: 0.145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.205 Octanol/air (Koa) model: 0.921 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.9827 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.211 Min Ozone Reaction: OVERALL Ozone Rate Constant = 50.402996 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.741 Min Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.309E+005 Log Koc: 5.969 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 = 2.772 (BCF = 591.9) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.381E+005 hours (3.076E+004 days) Half-Life from Model Lake : 8.052E+006 hours (3.355E+005 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.00598 0.345 1000 Water 12.2 900 1000 Soil 78.4 1.8e+003 1000 Sediment 9.39 8.1e+003 0 Persistence Time: 1.54e+003 hr
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