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4-(4-Isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-7-yl)-1-methylpiperazin-1-ium
CC(C)c1c2c(c3c4c(c(ncn4)N5CC[NH+](CC5)C)oc3n1)CCC2
InChI=1S/C20H25N5O/c1-12(2)16-14-6-4-5-13(14)15-17-18(26-20(15)23-16)19(22-11-21-17)25-9-7-24(3)8-10-25/h11-12H,4-10H2,1-3H3/p+1
DUZMPQPJLRNAEH-UHFFFAOYSA-O
CSID:1426679, http://www.chemspider.com/Chemical-Structure.1426679.html (accessed 14:40, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.61 (Adapted Stein & Brown method) Melting Pt (deg C): 203.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method) Subcooled liquid VP: 8.46E-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): 4.926 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 163.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.033E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -13.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3111 Biowin2 (Non-Linear Model) : 0.0165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4161 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6175 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3544 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7537 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): 1.13E-005 Pa (8.46E-008 mm Hg) Log Koa (Koawin est ): 16.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.266 Octanol/air (Koa) model: 1.12E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.906 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.1203 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.069 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.474E+004 Log Koc: 4.977 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 = 1.995 (BCF = 98.8) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.456E+011 hours (2.69E+010 days) Half-Life from Model Lake : 7.043E+012 hours (2.935E+011 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 4.6e-008 2.14 1000 Water 4.81 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.523 3.89e+004 0 Persistence Time: 7.58e+003 hr
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