Chloroquine C18H26ClN3 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.50
 Log Kow (Exper. database match) = 4.63
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 411.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 156.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.99E-009 (Modified Grain method)
 MP (exp database): 289 dec deg C
 Subcooled liquid VP: 4.26E-006 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): 10.62
 log Kow used: 4.63 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 259.76 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.07E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.978E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.63 (exp database)
 Log Kaw used: -10.359 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.989
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0262
 Biowin2 (Non-Linear Model) : 0.0005
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8959 (months )
 Biowin4 (Primary Survey Model) : 2.8245 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2371
 Biowin6 (MITI Non-Linear Model): 0.0019
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6706
 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): 0.000568 Pa (4.26E-006 mm Hg)
 Log Koa (Koawin est ): 14.989
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00528 
 Octanol/air (Koa) model: 239 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.16 
 Mackay model : 0.297 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 151.0497 E-12 cm3/molecule-sec
 Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.850 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.042E+005
 Log Koc: 5.781 

 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 = 2.865 (BCF = 733)
 log Kow used: 4.63 (expkow database)

 Volatilization from Water:
 Henry LC: 1.07E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.786E+008 hours (4.078E+007 days)
 Half-Life from Model Lake : 1.068E+010 hours (4.448E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 62.65 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 62.08 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 4.61e-005 1.7 1000 
 Water 7.37 1.44e+003 1000 
 Soil 82.8 2.88e+003 1000 
 Sediment 9.82 1.3e+004 0 
 Persistence Time: 3.17e+003 hr