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N-(Cyclopropylmethyl)-N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-propanamine
CCCN(Cc1cc2c(cc1OC)c(c(o2)C)c3ccccc3)CC4CC4
InChI=1S/C24H29NO2/c1-4-12-25(15-18-10-11-18)16-20-13-23-21(14-22(20)26-3)24(17(2)27-23)19-8-6-5-7-9-19/h5-9,13-14,18H,4,10-12,15-16H2,1-3H3
WIEUDOVDDRRZHY-UHFFFAOYSA-N
CSID:1143970, http://www.chemspider.com/Chemical-Structure.1143970.html (accessed 02:56, Apr 27, 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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.81 (Adapted Stein & Brown method) Melting Pt (deg C): 196.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-009 (Modified Grain method) Subcooled liquid VP: 1.05E-007 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): 0.0602 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080535 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.303E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: -6.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6839 Biowin2 (Non-Linear Model) : 0.5618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0301 (months ) Biowin4 (Primary Survey Model) : 3.0488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0146 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1714 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (Koawin est ): 13.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: 20.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.8520 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.513 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.18E+006 Log Koc: 6.621 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 = 4.655 (BCF = 4.513e+004) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 2.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.261E+005 hours (1.775E+004 days) Half-Life from Model Lake : 4.648E+006 hours (1.937E+005 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.00761 0.85 1000 Water 1.56 1.44e+003 1000 Soil 32.4 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.71e+003 hr
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