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3-{[2-(4-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-yl]amino}-1-propanaminium
Clc4ccc(c3nn1c(nc2c(c1NCCC[NH3+])CCC2)c3)cc4
InChI=1S/C18H20ClN5/c19-13-7-5-12(6-8-13)16-11-17-22-15-4-1-3-14(15)18(24(17)23-16)21-10-2-9-20/h5-8,11,21H,1-4,9-10,20H2/p+1
VESNLALRWICYQA-UHFFFAOYSA-O
CSID:5756955, http://www.chemspider.com/Chemical-Structure.5756955.html (accessed 20:51, Apr 28, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.27 (Adapted Stein & Brown method) Melting Pt (deg C): 210.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-010 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 43.67 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 841.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.729E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -14.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4318 Biowin2 (Non-Linear Model) : 0.0292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9769 (months ) Biowin4 (Primary Survey Model) : 2.9870 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3254 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4295 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): 4.55E-006 Pa (3.41E-008 mm Hg) Log Koa (Koawin est ): 18.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.66 Octanol/air (Koa) model: 6.58E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.1449 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.979E+004 Log Koc: 4.697 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 = 2.193 (BCF = 156.1) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 5.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.062E+013 hours (8.591E+011 days) Half-Life from Model Lake : 2.249E+014 hours (9.372E+012 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 9.23e-009 1.04 1000 Water 8.8 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 2.88e+003 hr
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