5-Phenylpyrimidine
n2cc(c1ccccc1)cnc2 CopyCopied
InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-11-8-12-7-10/h1-8H CopyCopied
LVXOXXGCJHYEOS-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
5-phenylpyrimidine
5-Phenyl-pyrimidine
pyrimidine, 5-phenyl-
34771-45-4 [RN]
AC-907/25005006 [DBID]
ZINC00331229 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.40 (Adapted Stein & Brown method) Melting Pt (deg C): 77.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0012 (Modified Grain method) Subcooled liquid VP: 0.0038 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): 2496 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3995.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.880E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -5.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8013 Biowin2 (Non-Linear Model) : 0.9302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8760 (weeks ) Biowin4 (Primary Survey Model) : 3.6273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3132 Biowin6 (MITI Non-Linear Model): 0.2646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2908 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): 0.507 Pa (0.0038 mm Hg) Log Koa (Koawin est ): 6.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92E-006 Octanol/air (Koa) model: 1.34E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000214 Mackay model : 0.000473 Octanol/air (Koa) model: 0.000107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7869 E-12 cm3/molecule-sec Half-Life = 2.824 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 677.5 Log Koc: 2.831 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 = 0.612 (BCF = 4.095) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 2.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3268 hours (136.2 days) Half-Life from Model Lake : 3.575E+004 hours (1490 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.15 67.8 1000 Water 30.9 360 1000 Soil 66.8 720 1000 Sediment 0.0833 3.24e+003 0 Persistence Time: 504 hr
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