Try beta.chemspider
- Charge
N,N-Diethyl-3-phenyl-2-propyn-1-aminium
CC[NH+](CC)CC#Cc1ccccc1
InChI=1S/C13H17N/c1-3-14(4-2)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,3-4,12H2,1-2H3/p+1
NGTMXVYXKKHDPO-UHFFFAOYSA-O
CSID:1158113, http://www.chemspider.com/Chemical-Structure.1158113.html (accessed 05:11, Jun 1, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.95 (Adapted Stein & Brown method) Melting Pt (deg C): 183.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-008 (Modified Grain method) Subcooled liquid VP: 9.77E-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): 3.203e+004 log Kow used: 0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.671E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -11.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7860 Biowin2 (Non-Linear Model) : 0.8942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8051 (weeks ) Biowin4 (Primary Survey Model) : 3.5810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3329 Biowin6 (MITI Non-Linear Model): 0.3258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0582 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): 0.00013 Pa (9.77E-007 mm Hg) Log Koa (Koawin est ): 11.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.023 Octanol/air (Koa) model: 0.233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.454 Mackay model : 0.648 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.4132 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.359 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): 0.551 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7951 Log Koc: 3.900 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 = 0.500 (BCF = 3.162) log Kow used: 0.23 (estimated) Volatilization from Water: Henry LC: 4.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.838E+010 hours (7.66E+008 days) Half-Life from Model Lake : 2.006E+011 hours (8.357E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.17e-006 4.69 1000 Water 38.1 360 1000 Soil 61.8 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight