4,6-Dichloro-2-phenylpyrimidine
c1ccc(cc1)c2nc(cc(n2)Cl)Cl
InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H
NRFQZTCQAYEXEE-UHFFFAOYSA-N
CSID:69755, http://www.chemspider.com/Chemical-Structure.69755.html (accessed 15:13, Mar 28, 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) = 2.99 Log Kow (Exper. database match) = 4.17 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.46 (Adapted Stein & Brown method) Melting Pt (deg C): 112.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-005 (Modified Grain method) MP (exp database): 96.9 deg C VP (exp database): 9.00E-05 mm Hg at 20 deg C Subcooled liquid VP: 0.000463 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.883 log Kow used: 4.17 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.5 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.424 mg/L Wat Sol (Exper. database match) = 2.50 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-004 atm-m3/mole Group Method: Incomplete Exper Database: 1.07E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.290E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (exp database) Log Kaw used: -2.359 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4036 Biowin2 (Non-Linear Model) : 0.0817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3106 (weeks-months) Biowin4 (Primary Survey Model) : 3.1972 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1042 Biowin6 (MITI Non-Linear Model): 0.0244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3229 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): 0.0617 Pa (0.000463 mm Hg) Log Koa (Koawin est ): 6.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E-005 Octanol/air (Koa) model: 8.3E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00175 Mackay model : 0.00387 Octanol/air (Koa) model: 6.64E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9752 E-12 cm3/molecule-sec Half-Life = 5.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 64.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1777 Log Koc: 3.250 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 = 2.511 (BCF = 324.3) log Kow used: 4.17 (expkow database) Volatilization from Water: Henry LC: 0.000107 atm-m3/mole (Henry experimental database) Half-Life from Model River: 9.74 hours Half-Life from Model Lake : 232.1 hours (9.669 days) Removal In Wastewater Treatment: Total removal: 40.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 37.31 percent Total to Air: 3.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.59 130 1000 Water 12.6 900 1000 Soil 80.4 1.8e+003 1000 Sediment 4.41 8.1e+003 0 Persistence Time: 1.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight