Theophylline C7H8N4O2 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) = -0.39
 Log Kow (Exper. database match) = -0.02
 Exper. Ref: Hansch,C et al. (1995)
 Log Kow (Exper. database match) = -0.04
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 458.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 193.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.57E-010 (Modified Grain method)
 MP (exp database): 273 deg C
 Subcooled liquid VP: 3E-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): 2912
 log Kow used: -0.04 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7360 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21983 mg/L
 Wat Sol (Exper. database match) = 7360.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.68E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.535E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.04 (exp database)
 Log Kaw used: -10.163 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.123
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6618
 Biowin2 (Non-Linear Model) : 0.6107
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8010 (weeks )
 Biowin4 (Primary Survey Model) : 3.5878 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1852
 Biowin6 (MITI Non-Linear Model): 0.0747
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5815
 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): 4E-005 Pa (3E-007 mm Hg)
 Log Koa (Koawin est ): 10.123
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.075 
 Octanol/air (Koa) model: 0.00326 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.73 
 Mackay model : 0.857 
 Octanol/air (Koa) model: 0.207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.2825 E-12 cm3/molecule-sec
 Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.656 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.794 (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: -0.04 (expkow database)

 Volatilization from Water:
 Henry LC: 1.68E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.678E+008 hours (1.949E+007 days)
 Half-Life from Model Lake : 5.103E+009 hours (2.126E+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 0.00142 13.3 1000 
 Water 38.5 360 1000 
 Soil 61.4 720 1000 
 Sediment 0.0711 3.24e+003 0 
 Persistence Time: 582 hr