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- 1 of 1 defined stereocentres
(3S)-3-(2-Furyl)-3-(2-methoxyphenyl)-N-propyl-1-propanamine
CCCNCC[C@@H](c1ccccc1OC)c2ccco2
InChI=1S/C17H23NO2/c1-3-11-18-12-10-15(17-9-6-13-20-17)14-7-4-5-8-16(14)19-2/h4-9,13,15,18H,3,10-12H2,1-2H3/t15-/m0/s1
SNTRWRFPXFTCOV-HNNXBMFYSA-N
CSID:1542010, http://www.chemspider.com/Chemical-Structure.1542010.html (accessed 15:45, May 21, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.47 (Adapted Stein & Brown method) Melting Pt (deg C): 118.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.95E-006 (Modified Grain method) Subcooled liquid VP: 8.3E-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): 21.65 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.653E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -6.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9578 Biowin2 (Non-Linear Model) : 0.9553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4865 (weeks-months) Biowin4 (Primary Survey Model) : 3.5052 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3736 Biowin6 (MITI Non-Linear Model): 0.1872 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3868 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): 0.0111 Pa (8.3E-005 mm Hg) Log Koa (Koawin est ): 10.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000271 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0097 Mackay model : 0.0212 Octanol/air (Koa) model: 0.479 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.2752 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.476E+004 Log Koc: 4.977 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 = 2.830 (BCF = 676.2) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.865E+004 hours (2027 days) Half-Life from Model Lake : 5.308E+005 hours (2.212E+004 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.0349 1.21 1000 Water 13.5 900 1000 Soil 74.3 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 1.35e+003 hr
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