Try beta.chemspider
2-[7-Methyl-2,4-di(1-pyrrolidinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
Cn1c(cc2c1nc(nc2N3CCCC3)N4CCCC4)c5ccccc5O
InChI=1S/C21H25N5O/c1-24-17(15-8-2-3-9-18(15)27)14-16-19(24)22-21(26-12-6-7-13-26)23-20(16)25-10-4-5-11-25/h2-3,8-9,14,27H,4-7,10-13H2,1H3
WLTJDXFDYLFDCH-UHFFFAOYSA-N
CSID:117394, http://www.chemspider.com/Chemical-Structure.117394.html (accessed 09:38, Apr 23, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.52 (Adapted Stein & Brown method) Melting Pt (deg C): 230.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-012 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 0.2201 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.107E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -11.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2798 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9427 (months ) Biowin4 (Primary Survey Model) : 2.7870 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2753 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7497 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): 4.11E-008 Pa (3.08E-010 mm Hg) Log Koa (Koawin est ): 17.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.1 Octanol/air (Koa) model: 8.36E+004 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 = 255.0535 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.553E+006 Log Koc: 6.191 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 = 3.761 (BCF = 5771) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 4.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.52E+010 hours (1.05E+009 days) Half-Life from Model Lake : 2.749E+011 hours (1.145E+010 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.000527 1.01 1000 Water 3.01 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 43.3 1.3e+004 0 Persistence Time: 4.78e+003 hr
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