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- Double-bond stereo
(2E)-N-Methyl-3-phenyl-2-propen-1-amine
CNC/C=C/c1ccccc1
InChI=1S/C10H13N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-8,11H,9H2,1H3/b8-5+
RHPMSSCVPPONDM-VMPITWQZSA-N
CSID:4905724, http://www.chemspider.com/Chemical-Structure.4905724.html (accessed 10:36, Apr 24, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.88 (Adapted Stein & Brown method) Melting Pt (deg C): 12.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0673 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8589 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5573.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.78E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.518E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -4.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9594 Biowin2 (Non-Linear Model) : 0.9787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9203 (weeks ) Biowin4 (Primary Survey Model) : 3.6835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4107 Biowin6 (MITI Non-Linear Model): 0.2886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5538 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): 8.49 Pa (0.0637 mm Hg) Log Koa (Koawin est ): 6.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E-007 Octanol/air (Koa) model: 1.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.28E-005 Mackay model : 2.83E-005 Octanol/air (Koa) model: 9.8E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.1842 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 138.7842 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.978 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.925 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1834 Log Koc: 3.263 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 = 1.073 (BCF = 11.83) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 9.78E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 727.6 hours (30.32 days) Half-Life from Model Lake : 8039 hours (335 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.147 1.32 1000 Water 29 360 1000 Soil 70.7 720 1000 Sediment 0.149 3.24e+003 0 Persistence Time: 432 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.88 (Adapted Stein & Brown method) Melting Pt (deg C): 12.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0673 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8589 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5573.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.78E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.518E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -4.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9594 Biowin2 (Non-Linear Model) : 0.9787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9203 (weeks ) Biowin4 (Primary Survey Model) : 3.6835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4107 Biowin6 (MITI Non-Linear Model): 0.2886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5538 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): 8.49 Pa (0.0637 mm Hg) Log Koa (Koawin est ): 6.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E-007 Octanol/air (Koa) model: 1.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.28E-005 Mackay model : 2.83E-005 Octanol/air (Koa) model: 9.8E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.1842 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 138.7842 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.978 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.925 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1834 Log Koc: 3.263 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 = 1.073 (BCF = 11.83) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 9.78E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 727.6 hours (30.32 days) Half-Life from Model Lake : 8039 hours (335 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.147 1.32 1000 Water 29 360 1000 Soil 70.7 720 1000 Sediment 0.149 3.24e+003 0 Persistence Time: 432 hr
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