4-Amino-4-methyl-2-pentynal
CC(C)(C#CC=O)N
InChI=1S/C6H9NO/c1-6(2,7)4-3-5-8/h5H,7H2,1-2H3
ZMAIVKIYUIAWSA-UHFFFAOYSA-N
CSID:114591, http://www.chemspider.com/Chemical-Structure.114591.html (accessed 13:45, Jun 2, 2023)
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) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 183.79 (Adapted Stein & Brown method) Melting Pt (deg C): 24.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.803 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.174E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -7.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9492 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7882 (weeks ) Biowin4 (Primary Survey Model) : 3.7739 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8946 Biowin6 (MITI Non-Linear Model): 0.9015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6426 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 97.3 Pa (0.73 mm Hg) Log Koa (Koawin est ): 6.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E-008 Octanol/air (Koa) model: 8.34E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.11E-006 Mackay model : 2.47E-006 Octanol/air (Koa) model: 6.67E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.3926 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.708 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000480 E-17 cm3/molecule-sec Half-Life = 2387.497 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.79E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.58 Log Koc: 1.193 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 = 0.500 (BCF = 3.162) log Kow used: -0.50 (estimated) Volatilization from Water: Henry LC: 2.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.707E+005 hours (1.128E+004 days) Half-Life from Model Lake : 2.953E+006 hours (1.231E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0499 5.42 1000 Water 39.4 360 1000 Soil 60.4 720 1000 Sediment 0.0723 3.24e+003 0 Persistence Time: 554 hr
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