Bis(4-chlorophenyl)(5-pyrimidinyl)methanol
c1cc(ccc1C(c2ccc(cc2)Cl)(c3cncnc3)O)Cl
InChI=1S/C17H12Cl2N2O/c18-15-5-1-12(2-6-15)17(22,14-9-20-11-21-10-14)13-3-7-16(19)8-4-13/h1-11,22H
CSRYTZCLFTYZLS-UHFFFAOYSA-N
CSID:141887, http://www.chemspider.com/Chemical-Structure.141887.html (accessed 06:27, Mar 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.36 (Adapted Stein & Brown method) Melting Pt (deg C): 183.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-010 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 6.557 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.153E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -10.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0411 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8419 (months ) Biowin4 (Primary Survey Model) : 2.8858 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1028 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3524 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): 1.93E-006 Pa (1.45E-008 mm Hg) Log Koa (Koawin est ): 14.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55 Octanol/air (Koa) model: 59.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9377 E-12 cm3/molecule-sec Half-Life = 2.716 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5984 Log Koc: 3.777 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 = 2.084 (BCF = 121.5) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 4.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.531E+009 hours (1.055E+008 days) Half-Life from Model Lake : 2.761E+010 hours (1.15E+009 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.000154 65.2 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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