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- Double-bond stereo
N-[3-(Dimethylamino)propyl]-N',N'-dimethyl-N-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1,3-propanediamine
C/C(=C\c1ccccc1)/CN(CCCN(C)C)CCCN(C)C
InChI=1S/C20H35N3/c1-19(17-20-11-7-6-8-12-20)18-23(15-9-13-21(2)3)16-10-14-22(4)5/h6-8,11-12,17H,9-10,13-16,18H2,1-5H3/b19-17+
IVLMETAOLCEJBR-HTXNQAPBSA-N
CSID:1552179, http://www.chemspider.com/Chemical-Structure.1552179.html (accessed 14:50, Apr 23, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.19 (Adapted Stein & Brown method) Melting Pt (deg C): 128.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-006 (Modified Grain method) Subcooled liquid VP: 2.12E-005 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): 114.4 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2137.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.158E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -9.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1087 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7551 (months ) Biowin4 (Primary Survey Model) : 2.5305 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0917 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9369 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): 0.00283 Pa (2.12E-005 mm Hg) Log Koa (Koawin est ): 13.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00106 Octanol/air (Koa) model: 6.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0369 Mackay model : 0.0783 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.1768 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.246 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.178E+005 Log Koc: 5.338 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 = 1.947 (BCF = 88.49) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 2.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.059E+008 hours (1.691E+007 days) Half-Life from Model Lake : 4.428E+009 hours (1.845E+008 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 1.3e-005 0.219 1000 Water 9.33 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.69 1.3e+004 0 Persistence Time: 2.81e+003 hr
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