7-Methoxy-1,3,8-trimethylxanthine C9H12N4O3 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) = 0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 454.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 191.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.84E-009 (Modified Grain method)
 Subcooled liquid VP: 3.8E-007 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): 1004
 log Kow used: 0.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6143.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Imides
 Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.010E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6955
 Biowin2 (Non-Linear Model) : 0.5991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6288 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4557 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0878
 Biowin6 (MITI Non-Linear Model): 0.0271
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2256
 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): 5.07E-005 Pa (3.8E-007 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0592 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.681 
 Mackay model : 0.826 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.0808 E-12 cm3/molecule-sec
 Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.284 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.24 (estimated)

 Volatilization from Water:
 Henry LC: 2.01E-012 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 4.362E+008 hours (1.817E+007 days)
 Half-Life from Model Lake : 4.758E+009 hours (1.983E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.00011 6.57 1000 
 Water 45.3 900 1000 
 Soil 54.6 1.8e+003 1000 
 Sediment 0.0884 8.1e+003 0 
 Persistence Time: 988 hr