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N-Benzyl-N-isopropyl-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Cc1cccc(c1)n2cc(c3c2ncnc3N(Cc4ccccc4)C(C)C)c5ccccc5
InChI=1S/C29H28N4/c1-21(2)32(18-23-12-6-4-7-13-23)28-27-26(24-14-8-5-9-15-24)19-33(29(27)31-20-30-28)25-16-10-11-22(3)17-25/h4-17,19-21H,18H2,1-3H3
ZRJBRYWIENSKIR-UHFFFAOYSA-N
CSID:3937424, http://www.chemspider.com/Chemical-Structure.3937424.html (accessed 17:14, Jun 9, 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) = 7.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.85 (Adapted Stein & Brown method) Melting Pt (deg C): 256.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-013 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.0006442 log Kow used: 7.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.615E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.58 (KowWin est) Log Kaw used: -13.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6472 Biowin2 (Non-Linear Model) : 0.2348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9576 (months ) Biowin4 (Primary Survey Model) : 2.8769 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5922 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0334 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): 1.35E-008 Pa (1.01E-010 mm Hg) Log Koa (Koawin est ): 21.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 223 Octanol/air (Koa) model: 6.84E+008 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 = 244.2742 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 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 : 9.509E+007 Log Koc: 7.978 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 = 4.014 (BCF = 1.034e+004) log Kow used: 7.58 (estimated) Volatilization from Water: Henry LC: 3.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.646E+012 hours (1.519E+011 days) Half-Life from Model Lake : 3.977E+013 hours (1.657E+012 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 1.13e-005 1.05 1000 Water 1.19 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 6.21e+003 hr
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