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4-Ethynyl-N,N-dimethylaniline
CN(C)c1ccc(cc1)C#C
InChI=1S/C10H11N/c1-4-9-5-7-10(8-6-9)11(2)3/h1,5-8H,2-3H3
ZWMAYLMVFSCMMS-UHFFFAOYSA-N
CSID:4363569, http://www.chemspider.com/Chemical-Structure.4363569.html (accessed 18:25, May 16, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.85 (Adapted Stein & Brown method) Melting Pt (deg C): 30.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.128 (Modified Grain method) Subcooled liquid VP: 0.143 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): 659.7 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1133.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.707E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -3.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4732 Biowin2 (Non-Linear Model) : 0.2182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6235 (weeks-months) Biowin4 (Primary Survey Model) : 3.3502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2290 Biowin6 (MITI Non-Linear Model): 0.1206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7796 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): 19.1 Pa (0.143 mm Hg) Log Koa (Koawin est ): 5.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E-007 Octanol/air (Koa) model: 8.79E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.68E-006 Mackay model : 1.26E-005 Octanol/air (Koa) model: 7.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.9935 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241.2 Log Koc: 2.382 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 = 1.177 (BCF = 15.02) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 38.76 hours (1.615 days) Half-Life from Model Lake : 523.9 hours (21.83 days) Removal In Wastewater Treatment: Total removal: 3.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 percent Total to Air: 1.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0828 1.26 1000 Water 23.3 900 1000 Soil 76.5 1.8e+003 1000 Sediment 0.171 8.1e+003 0 Persistence Time: 855 hr
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