- Charge
1-Phenyl-4-penten-2-aminium
C=CCC(Cc1ccccc1)[NH3+]
InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2/p+1
WQKXQJYCZMWOSD-UHFFFAOYSA-O
CSID:21234749, http://www.chemspider.com/Chemical-Structure.21234749.html (accessed 23:09, Oct 4, 2023)
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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.22 (Adapted Stein & Brown method) Melting Pt (deg C): 32.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0265 (Modified Grain method) Subcooled liquid VP: 0.0307 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): 4132 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 571.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -4.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0074 Biowin2 (Non-Linear Model) : 0.9853 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8144 (weeks ) Biowin4 (Primary Survey Model) : 3.5947 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2684 Biowin6 (MITI Non-Linear Model): 0.1791 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2722 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): 4.09 Pa (0.0307 mm Hg) Log Koa (Koawin est ): 6.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E-007 Octanol/air (Koa) model: 1.68E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.65E-005 Mackay model : 5.86E-005 Octanol/air (Koa) model: 0.000135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.7385 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.570 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 4.26E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3953 Log Koc: 3.597 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 = 1.303 (BCF = 20.09) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 1.42E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 524.9 hours (21.87 days) Half-Life from Model Lake : 5832 hours (243 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.31 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.288 2.76 1000 Water 26.9 360 1000 Soil 72.6 720 1000 Sediment 0.221 3.24e+003 0 Persistence Time: 447 hr
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