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3-[3-(Dibutylamino)propyl]-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CCCCN(CCCC)CCCn1cnc2c3ccccc3[nH]c2c1=O
InChI=1S/C21H30N4O/c1-3-5-12-24(13-6-4-2)14-9-15-25-16-22-19-17-10-7-8-11-18(17)23-20(19)21(25)26/h7-8,10-11,16,23H,3-6,9,12-15H2,1-2H3
KELDOZJUKUGAFF-UHFFFAOYSA-N
CSID:1490462, http://www.chemspider.com/Chemical-Structure.1490462.html (accessed 17:38, May 21, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.90 (Adapted Stein & Brown method) Melting Pt (deg C): 226.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-011 (Modified Grain method) Subcooled liquid VP: 4.77E-009 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): 6.395 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.392E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -13.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8005 Biowin2 (Non-Linear Model) : 0.8938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7034 (weeks-months) Biowin4 (Primary Survey Model) : 3.7919 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1902 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7096 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): 6.36E-007 Pa (4.77E-009 mm Hg) Log Koa (Koawin est ): 17.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.72 Octanol/air (Koa) model: 2.74E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.9145 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.774E+005 Log Koc: 5.577 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 = 1.968 (BCF = 92.89) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 6.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.747E+012 hours (7.279E+010 days) Half-Life from Model Lake : 1.906E+013 hours (7.941E+011 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 1.31e-006 1.21 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.769 8.1e+003 0 Persistence Time: 1.84e+003 hr
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