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N-Butyl-N-(1,3-dihydronaphtho[1,2-c]furan-4-ylmethyl)-1-butanamine
CCCCN(CCCC)Cc1cc2ccccc2c3c1COC3
InChI=1S/C21H29NO/c1-3-5-11-22(12-6-4-2)14-18-13-17-9-7-8-10-19(17)21-16-23-15-20(18)21/h7-10,13H,3-6,11-12,14-16H2,1-2H3
FMFUDVPEMBYYDJ-UHFFFAOYSA-N
CSID:1292935, http://www.chemspider.com/Chemical-Structure.1292935.html (accessed 23:21, Apr 25, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.38 (Adapted Stein & Brown method) Melting Pt (deg C): 154.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-007 (Modified Grain method) Subcooled liquid VP: 3.31E-006 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): 1.787 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.578E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -6.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2635 Biowin2 (Non-Linear Model) : 0.0330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8441 (weeks ) Biowin4 (Primary Survey Model) : 3.6388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1265 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6338 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): 0.000441 Pa (3.31E-006 mm Hg) Log Koa (Koawin est ): 12.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0068 Octanol/air (Koa) model: 0.313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.197 Mackay model : 0.352 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.5794 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.025E+005 Log Koc: 5.011 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 = 3.608 (BCF = 4054) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 7.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.385E+005 hours (5771 days) Half-Life from Model Lake : 1.511E+006 hours (6.297E+004 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.0439 1.15 1000 Water 10.4 360 1000 Soil 50.6 720 1000 Sediment 39 3.24e+003 0 Persistence Time: 869 hr
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