- 1 of 1 defined stereocentres
N-Methyl-N-[(2R)-1-phenyl-2-propanyl]-2-propen-1-amine
C[C@H](Cc1ccccc1)N(C)CC=C
InChI=1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1
BVYBGDRWIWQPOV-GFCCVEGCSA-N
CSID:4450337, http://www.chemspider.com/Chemical-Structure.4450337.html (accessed 10:13, Dec 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.82 (Adapted Stein & Brown method) Melting Pt (deg C): 19.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0234 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 800.5 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.281E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -3.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6349 Biowin2 (Non-Linear Model) : 0.6163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4732 (weeks-months) Biowin4 (Primary Survey Model) : 3.2230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0677 Biowin6 (MITI Non-Linear Model): 0.0547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1391 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): 3.07 Pa (0.023 mm Hg) Log Koa (Koawin est ): 6.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E-007 Octanol/air (Koa) model: 1.68E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.53E-005 Mackay model : 7.83E-005 Octanol/air (Koa) model: 0.000134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.6038 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.983 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): 5.68E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6804 Log Koc: 3.833 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 = 1.824 (BCF = 66.73) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 6.82E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 119.5 hours (4.98 days) Half-Life from Model Lake : 1419 hours (59.13 days) Removal In Wastewater Treatment: Total removal: 9.25 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.75 percent Total to Air: 0.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0865 1.81 1000 Water 18.2 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.788 8.1e+003 0 Persistence Time: 1.03e+003 hr
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