Try beta.chemspider
2-(4-Fluorophenyl)-1,3-bis(4-methoxybenzyl)hexahydropyrimidine
COc1ccc(cc1)CN2CCCN(C2c3ccc(cc3)F)Cc4ccc(cc4)OC
InChI=1S/C26H29FN2O2/c1-30-24-12-4-20(5-13-24)18-28-16-3-17-29(19-21-6-14-25(31-2)15-7-21)26(28)22-8-10-23(27)11-9-22/h4-15,26H,3,16-19H2,1-2H3
USHWWZPHWCYABD-UHFFFAOYSA-N
CSID:2020172, http://www.chemspider.com/Chemical-Structure.2020172.html (accessed 11:24, May 4, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.35 (Adapted Stein & Brown method) Melting Pt (deg C): 213.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-010 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 1.164 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.198E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -9.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4093 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2371 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8327 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2633 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6035 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): 3.39E-006 Pa (2.54E-008 mm Hg) Log Koa (Koawin est ): 14.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.886 Octanol/air (Koa) model: 91.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 396.9399 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.401 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.476E+006 Log Koc: 6.651 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 = 3.177 (BCF = 1504) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 7.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.668E+008 hours (6.948E+006 days) Half-Life from Model Lake : 1.819E+009 hours (7.58E+007 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.000468 0.647 1000 Water 2.96 4.32e+003 1000 Soil 81.3 8.64e+003 1000 Sediment 15.7 3.89e+004 0 Persistence Time: 9.04e+003 hr
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