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N,N-Dibutyl-N'-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-1,3-propanediamine
CCCCN(CCCC)CCCNc1c2c(c3cc(ccc3[nH]2)F)ncn1
InChI=1S/C21H30FN5/c1-3-5-11-27(12-6-4-2)13-7-10-23-21-20-19(24-15-25-21)17-14-16(22)8-9-18(17)26-20/h8-9,14-15,26H,3-7,10-13H2,1-2H3,(H,23,24,25)
BXECHAKXRVMEFE-UHFFFAOYSA-N
CSID:1530334, http://www.chemspider.com/Chemical-Structure.1530334.html (accessed 04:08, May 22, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.00 (Adapted Stein & Brown method) Melting Pt (deg C): 216.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-010 (Modified Grain method) Subcooled liquid VP: 1.62E-008 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): 0.1442 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.949E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -14.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4615 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1782 (months ) Biowin4 (Primary Survey Model) : 3.4670 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1398 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4590 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): 2.16E-006 Pa (1.62E-008 mm Hg) Log Koa (Koawin est ): 19.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39 Octanol/air (Koa) model: 4.18E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.3223 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.384 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.559E+006 Log Koc: 6.193 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 = 2.268 (BCF = 185.2) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 2.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.559E+012 hours (2.316E+011 days) Half-Life from Model Lake : 6.064E+013 hours (2.527E+012 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 5.93e-008 0.946 1000 Water 5.55 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 23.4 1.3e+004 0 Persistence Time: 3.7e+003 hr
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