8-Chloro-5-(4-chlorophenyl)-5H-indeno[1,2-d]pyrimidine
c1cc(ccc1C2c3ccc(cc3-c4c2cncn4)Cl)Cl
InChI=1S/C17H10Cl2N2/c18-11-3-1-10(2-4-11)16-13-6-5-12(19)7-14(13)17-15(16)8-20-9-21-17/h1-9,16H
ZKGILAGEAKMIIG-UHFFFAOYSA-N
CSID:118132, http://www.chemspider.com/Chemical-Structure.118132.html (accessed 12:48, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.59 (Adapted Stein & Brown method) Melting Pt (deg C): 179.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-008 (Modified Grain method) Subcooled liquid VP: 1.66E-006 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): 0.09354 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.819E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -6.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2883 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0190 (months ) Biowin4 (Primary Survey Model) : 2.9967 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1430 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9087 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): 0.000221 Pa (1.66E-006 mm Hg) Log Koa (Koawin est ): 11.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 0.0594 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.329 Mackay model : 0.52 Octanol/air (Koa) model: 0.826 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1032 E-12 cm3/molecule-sec Half-Life = 1.753 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.264E+005 Log Koc: 5.102 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 = 2.844 (BCF = 698.5) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 4.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.577E+005 hours (1.074E+004 days) Half-Life from Model Lake : 2.812E+006 hours (1.172E+005 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.0265 42.1 1000 Water 7.6 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 9.45 1.3e+004 0 Persistence Time: 3.07e+003 hr
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