- Double-bond stereo
(2E)-N,6,6-Trimethyl-N-(1-naphthylmethyl)-2-hepten-4-yn-1-amine
CC(C)(C)C#C/C=C/CN(C)Cc1cccc2c1cccc2
InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
DOMXUEMWDBAQBQ-WEVVVXLNSA-N
CSID:1266005, http://www.chemspider.com/Chemical-Structure.1266005.html (accessed 19:39, Sep 29, 2022)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.70 (Adapted Stein & Brown method) Melting Pt (deg C): 146.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-007 (Modified Grain method) Subcooled liquid VP: 1E-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): 1.532 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.462E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -5.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2196 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0882 (months ) Biowin4 (Primary Survey Model) : 2.9858 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1068 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6877 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): 0.00133 Pa (1E-005 mm Hg) Log Koa (Koawin est ): 10.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00225 Octanol/air (Koa) model: 0.0209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0752 Mackay model : 0.153 Octanol/air (Koa) model: 0.626 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.0818 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 244.9618 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.546 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.458E+005 Log Koc: 5.810 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 = 3.773 (BCF = 5936) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 1.85E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5405 hours (225.2 days) Half-Life from Model Lake : 5.91E+004 hours (2463 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0142 1.07 1000 Water 3.74 1.44e+003 1000 Soil 40.7 2.88e+003 1000 Sediment 55.5 1.3e+004 0 Persistence Time: 3.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight