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4-(4-Isobutyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-7-yl)piperazin-1-ium
CC(C)Cc1c2c(c3c4c(c(ncn4)N5CC[NH2+]CC5)oc3n1)CCC2
InChI=1S/C20H25N5O/c1-12(2)10-15-13-4-3-5-14(13)16-17-18(26-20(16)24-15)19(23-11-22-17)25-8-6-21-7-9-25/h11-12,21H,3-10H2,1-2H3/p+1
ZWNWJMYHNDLSKW-UHFFFAOYSA-O
CSID:1449063, http://www.chemspider.com/Chemical-Structure.1449063.html (accessed 10:21, Jun 2, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.36 (Adapted Stein & Brown method) Melting Pt (deg C): 211.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-010 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 2.841 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 147.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.453E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -13.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6701 Biowin2 (Non-Linear Model) : 0.3201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6953 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3333 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6283 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): 4.27E-006 Pa (3.2E-008 mm Hg) Log Koa (Koawin est ): 17.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.703 Octanol/air (Koa) model: 3.52E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.6775 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.407E+005 Log Koc: 5.148 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 = 2.210 (BCF = 162.3) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.03E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.066E+012 hours (4.44E+010 days) Half-Life from Model Lake : 1.163E+013 hours (4.844E+011 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 7.02e-008 2.18 1000 Water 4.31 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.02 3.89e+004 0 Persistence Time: 7.92e+003 hr
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