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N-Isobutyl-7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CC(C)CNc1c2c(cn(c2ncn1)c3ccc(cc3)OC)c4ccccc4
InChI=1S/C23H24N4O/c1-16(2)13-24-22-21-20(17-7-5-4-6-8-17)14-27(23(21)26-15-25-22)18-9-11-19(28-3)12-10-18/h4-12,14-16H,13H2,1-3H3,(H,24,25,26)
ATZIWVFNKJMUOP-UHFFFAOYSA-N
CSID:1254430, http://www.chemspider.com/Chemical-Structure.1254430.html (accessed 01:51, Apr 27, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.16 (Adapted Stein & Brown method) Melting Pt (deg C): 228.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-011 (Modified Grain method) Subcooled liquid VP: 3.94E-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): 0.06763 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.884E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -15.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5965 Biowin2 (Non-Linear Model) : 0.4651 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2050 (months ) Biowin4 (Primary Survey Model) : 3.2840 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2681 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4738 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): 5.25E-007 Pa (3.94E-009 mm Hg) Log Koa (Koawin est ): 20.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71 Octanol/air (Koa) model: 1.86E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.9842 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.443E+006 Log Koc: 6.159 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 = 3.651 (BCF = 4474) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 1.44E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.847E+013 hours (3.27E+012 days) Half-Life from Model Lake : 8.56E+014 hours (3.567E+013 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 1.46e-008 1.1 1000 Water 3.46 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 39.2 1.3e+004 0 Persistence Time: 4.58e+003 hr
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