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4-(2-Furyl)-N-methyl-2-butanamine
CC(CCc1ccco1)NC
InChI=1S/C9H15NO/c1-8(10-2)5-6-9-4-3-7-11-9/h3-4,7-8,10H,5-6H2,1-2H3
WWFXMPUDFGFLSQ-UHFFFAOYSA-N
CSID:2052460, http://www.chemspider.com/Chemical-Structure.2052460.html (accessed 11:29, May 13, 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): 201.41 (Adapted Stein & Brown method) Melting Pt (deg C): 7.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.336 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8047 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.419E-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: -3.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8831 Biowin2 (Non-Linear Model) : 0.9255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8102 (weeks ) Biowin4 (Primary Survey Model) : 3.6014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2581 Biowin6 (MITI Non-Linear Model): 0.1711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3063 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): 41.1 Pa (0.308 mm Hg) Log Koa (Koawin est ): 6.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.31E-008 Octanol/air (Koa) model: 3.82E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.64E-006 Mackay model : 5.84E-006 Octanol/air (Koa) model: 3.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.8220 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.24E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1610 Log Koc: 3.207 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 = 1.075 (BCF = 11.87) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 3.14E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 232.1 hours (9.67 days) Half-Life from Model Lake : 2636 hours (109.8 days) Removal In Wastewater Treatment: Total removal: 2.81 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.154 1.35 1000 Water 28.9 360 1000 Soil 70.7 720 1000 Sediment 0.149 3.24e+003 0 Persistence Time: 429 hr
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