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N-(3-Chlorophenyl)-4-[4-(2-propyn-1-yloxy)phenyl]-1-phthalazinamine
C#CCOc1ccc(cc1)c2c3ccccc3c(nn2)Nc4cccc(c4)Cl
InChI=1S/C23H16ClN3O/c1-2-14-28-19-12-10-16(11-13-19)22-20-8-3-4-9-21(20)23(27-26-22)25-18-7-5-6-17(24)15-18/h1,3-13,15H,14H2,(H,25,27)
ZCHOGNRPQPHRCS-UHFFFAOYSA-N
CSID:4916395, http://www.chemspider.com/Chemical-Structure.4916395.html (accessed 22:01, Jul 6, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.31 (Adapted Stein & Brown method) Melting Pt (deg C): 250.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.56E-013 (Modified Grain method) Subcooled liquid VP: 2.4E-010 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): 0.02979 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.459E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -11.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2796 Biowin2 (Non-Linear Model) : 0.0156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9468 (months ) Biowin4 (Primary Survey Model) : 3.0944 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2440 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7852 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): 3.2E-008 Pa (2.4E-010 mm Hg) Log Koa (Koawin est ): 17.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93.8 Octanol/air (Koa) model: 1.4E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.8801 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.823 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.506E+005 Log Koc: 5.545 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 = 3.898 (BCF = 7902) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 4.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.868E+010 hours (1.195E+009 days) Half-Life from Model Lake : 3.129E+011 hours (1.304E+010 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.000638 1.65 1000 Water 2.49 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 47.1 1.3e+004 0 Persistence Time: 5.11e+003 hr
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