4-Bromo-2-[6-(4-ethylphenyl)-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-4-pyrimidinyl]phenol
CCc1ccc(cc1)C2=NC(NC(C2)c3cc(ccc3O)Br)c4ccccc4OC
InChI=1S/C25H25BrN2O2/c1-3-16-8-10-17(11-9-16)21-15-22(20-14-18(26)12-13-23(20)29)28-25(27-21)19-6-4-5-7-24(19)30-2/h4-14,22,25,28-29H,3,15H2,1-2H3
VXODISGBGSIYEI-UHFFFAOYSA-N
CSID:20466976, http://www.chemspider.com/Chemical-Structure.20466976.html (accessed 05:28, Apr 19, 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) = 7.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.29 (Adapted Stein & Brown method) Melting Pt (deg C): 243.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-013 (Modified Grain method) Subcooled liquid VP: 5.51E-011 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): 0.001113 log Kow used: 7.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.315E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.74 (KowWin est) Log Kaw used: -10.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8719 Biowin2 (Non-Linear Model) : 0.3932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9826 (months ) Biowin4 (Primary Survey Model) : 3.1143 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1771 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1124 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): 7.35E-009 Pa (5.51E-011 mm Hg) Log Koa (Koawin est ): 18.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 408 Octanol/air (Koa) model: 8.61E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.9022 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.065E+007 Log Koc: 7.486 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 = 3.797 (BCF = 6272) log Kow used: 7.74 (estimated) Volatilization from Water: Henry LC: 3.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.298E+009 hours (1.374E+008 days) Half-Life from Model Lake : 3.598E+010 hours (1.499E+009 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00918 1.71 1000 Water 1.31 1.44e+003 1000 Soil 35.6 2.88e+003 1000 Sediment 63.1 1.3e+004 0 Persistence Time: 5.28e+003 hr
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