N,N-Diallyl-2-propen-1-amine
C=CCN(CC=C)CC=C
InChI=1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2
VPYJNCGUESNPMV-UHFFFAOYSA-N
CSID:7335, http://www.chemspider.com/Chemical-Structure.7335.html (accessed 08:05, Nov 29, 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) = 2.58 Log Kow (Exper. database match) = 2.59 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.16 (Adapted Stein & Brown method) Melting Pt (deg C): -37.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.609 (Modified Grain method) MP (exp database): 94 deg C BP (exp database): 155.5 deg C VP (exp database): 3.64E+00 mm Hg at 25 deg C Subcooled liquid VP: 17.5 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5377 log Kow used: 2.59 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2500 mg/L (25 deg C) Exper. Ref: HEDOC Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1619.9 mg/L Wat Sol (Exper. database match) = 2500.00 Exper. Ref: HEDOC ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.27E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.045E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (exp database) Log Kaw used: -2.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4770 Biowin2 (Non-Linear Model) : 0.2382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6411 (weeks-months) Biowin4 (Primary Survey Model) : 3.3618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4230 Biowin6 (MITI Non-Linear Model): 0.3251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8225 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): 2.33E+003 Pa (17.5 mm Hg) Log Koa (Koawin est ): 5.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-009 Octanol/air (Koa) model: 2.82E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.64E-008 Mackay model : 1.03E-007 Octanol/air (Koa) model: 2.26E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.9586 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec Half-Life = 0.318 Days (at 7E11 mol/cm3) Half-Life = 7.640 Hrs Fraction sorbed to airborne particulates (phi): 7.46E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 672.4 Log Koc: 2.828 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 = 1.294 (BCF = 19.69) log Kow used: 2.59 (expkow database) Volatilization from Water: Henry LC: 8.27E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.489 hours Half-Life from Model Lake : 201.7 hours (8.406 days) Removal In Wastewater Treatment: Total removal: 7.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.18 percent Total to Air: 4.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.112 1.25 1000 Water 19.9 900 1000 Soil 79.8 1.8e+003 1000 Sediment 0.193 8.1e+003 0 Persistence Time: 775 hr
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