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3-(4-Isopropoxyphenyl)-3-(2-methoxyphenyl)-N-[1-(2-thienyl)ethyl]-1-propanamine
CC(C)Oc1ccc(cc1)C(CCNC(C)c2cccs2)c3ccccc3OC
InChI=1S/C25H31NO2S/c1-18(2)28-21-13-11-20(12-14-21)22(23-8-5-6-9-24(23)27-4)15-16-26-19(3)25-10-7-17-29-25/h5-14,17-19,22,26H,15-16H2,1-4H3
MOHXSJOGIDJNSF-UHFFFAOYSA-N
CSID:2848223, http://www.chemspider.com/Chemical-Structure.2848223.html (accessed 06:15, May 29, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.77 (Adapted Stein & Brown method) Melting Pt (deg C): 204.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-010 (Modified Grain method) Subcooled liquid VP: 4.98E-008 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): 0.05672 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.910E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -8.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0249 Biowin2 (Non-Linear Model) : 0.9669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1274 (months ) Biowin4 (Primary Survey Model) : 3.3858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0380 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1608 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): 6.64E-006 Pa (4.98E-008 mm Hg) Log Koa (Koawin est ): 15.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.452 Octanol/air (Koa) model: 391 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.0550 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.701 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.76E+006 Log Koc: 6.575 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 = 4.422 (BCF = 2.643e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 6.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.727E+007 hours (7.197E+005 days) Half-Life from Model Lake : 1.884E+008 hours (7.851E+006 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.00307 1.4 1000 Water 1.54 1.44e+003 1000 Soil 41.6 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 5.55e+003 hr
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