Try beta.chemspider
(3,5-Dimethoxyphenyl)[4-(3-phenylpropyl)-1-piperazinyl]methanone
COc1cc(cc(c1)OC)C(=O)N2CCN(CC2)CCCc3ccccc3
InChI=1S/C22H28N2O3/c1-26-20-15-19(16-21(17-20)27-2)22(25)24-13-11-23(12-14-24)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15-17H,6,9-14H2,1-2H3
TWLASQNCRYSUFK-UHFFFAOYSA-N
CSID:962131, http://www.chemspider.com/Chemical-Structure.962131.html (accessed 11:35, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.54 (Adapted Stein & Brown method) Melting Pt (deg C): 206.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-010 (Modified Grain method) Subcooled liquid VP: 5.66E-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): 9.484 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.430E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -13.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0236 Biowin2 (Non-Linear Model) : 0.9940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9068 (months ) Biowin4 (Primary Survey Model) : 3.3241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2368 Biowin6 (MITI Non-Linear Model): 0.0607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7049 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): 7.55E-006 Pa (5.66E-008 mm Hg) Log Koa (Koawin est ): 16.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.398 Octanol/air (Koa) model: 5.64E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.5017 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.386E+004 Log Koc: 4.530 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 = 1.737 (BCF = 54.58) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.298E+011 hours (3.041E+010 days) Half-Life from Model Lake : 7.961E+012 hours (3.317E+011 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 1.71e-007 1.11 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight