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N-(4-Chlorophenyl)-4-(4-methoxyphenyl)-1-phthalazinamine
COc1ccc(cc1)c2c3ccccc3c(nn2)Nc4ccc(cc4)Cl
InChI=1S/C21H16ClN3O/c1-26-17-12-6-14(7-13-17)20-18-4-2-3-5-19(18)21(25-24-20)23-16-10-8-15(22)9-11-16/h2-13H,1H3,(H,23,25)
OOZVBRTXODUTIU-UHFFFAOYSA-N
CSID:4916281, http://www.chemspider.com/Chemical-Structure.4916281.html (accessed 11:18, Jun 1, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.03 (Adapted Stein & Brown method) Melting Pt (deg C): 237.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-012 (Modified Grain method) Subcooled liquid VP: 1.22E-009 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): 0.06323 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.676E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -11.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2910 Biowin2 (Non-Linear Model) : 0.0218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9999 (months ) Biowin4 (Primary Survey Model) : 3.1291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2216 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8907 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): 1.63E-007 Pa (1.22E-009 mm Hg) Log Koa (Koawin est ): 16.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.4 Octanol/air (Koa) model: 1.88E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.7064 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.031E+005 Log Koc: 5.013 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 = 3.736 (BCF = 5440) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 1.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.053E+009 hours (2.522E+008 days) Half-Life from Model Lake : 6.603E+010 hours (2.751E+009 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.000593 3.07 1000 Water 3.09 1.44e+003 1000 Soil 54.7 2.88e+003 1000 Sediment 42.3 1.3e+004 0 Persistence Time: 4.77e+003 hr
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