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N-Benzyl-6-chloro-2-(1-piperazinyl)-4-(1-pyrrolidinyl)-7-pteridinamine
c1ccc(cc1)CNc2c(nc3c(n2)nc(nc3N4CCCC4)N5CCNCC5)Cl
InChI=1S/C21H25ClN8/c22-17-19(24-14-15-6-2-1-3-7-15)26-18-16(25-17)20(29-10-4-5-11-29)28-21(27-18)30-12-8-23-9-13-30/h1-3,6-7,23H,4-5,8-14H2,(H,24,26,27,28)
GEJPLNWGEJLXJN-UHFFFAOYSA-N
CSID:115528, http://www.chemspider.com/Chemical-Structure.115528.html (accessed 21:42, Apr 26, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.55 (Adapted Stein & Brown method) Melting Pt (deg C): 250.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-013 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 7.336 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.960E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -14.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0005 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4554 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4331 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6967 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0428 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): 2.97E-008 Pa (2.23E-010 mm Hg) Log Koa (Koawin est ): 18.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 101 Octanol/air (Koa) model: 1.69E+006 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 = 334.7516 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.005 Min 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 : 4.793E+005 Log Koc: 5.681 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 = 2.432 (BCF = 270.2) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 4.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.901E+013 hours (1.209E+012 days) Half-Life from Model Lake : 3.165E+014 hours (1.319E+013 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 4.68e-007 0.767 1000 Water 3.98 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.05 3.89e+004 0 Persistence Time: 8.17e+003 hr
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