Try beta.chemspider
N,N-Diethyl-N'-[7-(2-furylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2-ethanediamine
CCN(CC)CCNc1c2c(c(n(c2ncn1)Cc3ccco3)C)C
InChI=1S/C19H27N5O/c1-5-23(6-2)10-9-20-18-17-14(3)15(4)24(19(17)22-13-21-18)12-16-8-7-11-25-16/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,20,21,22)
FDTPTCYVSVLYOL-UHFFFAOYSA-N
CSID:4054968, http://www.chemspider.com/Chemical-Structure.4054968.html (accessed 16:00, May 11, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.36 (Adapted Stein & Brown method) Melting Pt (deg C): 194.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-009 (Modified Grain method) Subcooled liquid VP: 2.71E-007 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): 25.18 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1937.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.101E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -13.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2553 Biowin2 (Non-Linear Model) : 0.0080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9051 (months ) Biowin4 (Primary Survey Model) : 2.8217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2876 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7044 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): 3.61E-005 Pa (2.71E-007 mm Hg) Log Koa (Koawin est ): 17.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.083 Octanol/air (Koa) model: 7.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.75 Mackay model : 0.869 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 406.9174 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.925 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.195E+005 Log Koc: 5.623 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 = 2.411 (BCF = 257.7) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 9.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.197E+012 hours (4.987E+010 days) Half-Life from Model Lake : 1.306E+013 hours (5.44E+011 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 2.19e-008 0.631 1000 Water 8.44 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.94e+003 hr
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