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7-(4-Chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
c1ccc(cc1)c2cn(c3c2c(ncn3)NCCc4ccc(cc4)Cl)c5ccc(cc5)Cl
InChI=1S/C26H20Cl2N4/c27-20-8-6-18(7-9-20)14-15-29-25-24-23(19-4-2-1-3-5-19)16-32(26(24)31-17-30-25)22-12-10-21(28)11-13-22/h1-13,16-17H,14-15H2,(H,29,30,31)
NICANBVNOZJUGA-UHFFFAOYSA-N
CSID:3269847, http://www.chemspider.com/Chemical-Structure.3269847.html (accessed 06:39, May 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) = 7.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.84 (Adapted Stein & Brown method) Melting Pt (deg C): 266.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.81E-014 (Modified Grain method) Subcooled liquid VP: 3.02E-011 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): 0.0003753 log Kow used: 7.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0049104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.097E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.66 (KowWin est) Log Kaw used: -15.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1130 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5830 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6823 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6829 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5553 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): 4.03E-009 Pa (3.02E-011 mm Hg) Log Koa (Koawin est ): 23.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 745 Octanol/air (Koa) model: 4.49E+010 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 = 217.8803 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7.499E+007 Log Koc: 7.875 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 = 3.909 (BCF = 8114) log Kow used: 7.66 (estimated) Volatilization from Water: Henry LC: 6.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.054E+014 hours (8.558E+012 days) Half-Life from Model Lake : 2.241E+015 hours (9.335E+013 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 3.03e-007 1.18 1000 Water 0.602 4.32e+003 1000 Soil 52.8 8.64e+003 1000 Sediment 46.6 3.89e+004 0 Persistence Time: 1.49e+004 hr
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