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N-(1-Phenyl-2-propanyl)-2-propyn-1-amine
CC(Cc1ccccc1)NCC#C
InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
UUFAJPMQSFXDFR-UHFFFAOYSA-N
CSID:173756, http://www.chemspider.com/Chemical-Structure.173756.html (accessed 04:30, May 10, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.38 (Adapted Stein & Brown method) Melting Pt (deg C): 50.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0102 (Modified Grain method) Subcooled liquid VP: 0.0173 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): 5064 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 821.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.592E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -4.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0017 Biowin2 (Non-Linear Model) : 0.9826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7879 (weeks ) Biowin4 (Primary Survey Model) : 3.5774 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2145 Biowin6 (MITI Non-Linear Model): 0.1262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4132 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): 2.31 Pa (0.0173 mm Hg) Log Koa (Koawin est ): 7.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-006 Octanol/air (Koa) model: 3.13E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.7E-005 Mackay model : 0.000104 Octanol/air (Koa) model: 0.000251 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.0390 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.199 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): 7.55E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5477 Log Koc: 3.739 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 = 1.173 (BCF = 14.88) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 5.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1495 hours (62.29 days) Half-Life from Model Lake : 1.642E+004 hours (684.1 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.251 2.4 1000 Water 27.8 360 1000 Soil 71.8 720 1000 Sediment 0.173 3.24e+003 0 Persistence Time: 443 hr
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