phenacetin C10H13NO2 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) = 1.67
 Log Kow (Exper. database match) = 1.58
 Exper. Ref: Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 341.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 115.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.58E-005 (Modified Grain method)
 MP (exp database): 137.5 deg C
 VP (exp database): 6.92E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 8.97E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2485
 log Kow used: 1.58 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 766 mg/L (25 deg C)
 Exper. Ref: SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1348.7 mg/L
 Wat Sol (Exper. database match) = 766.00
 Exper. Ref: SEIDELL,A (1941)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.85E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.13E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.499E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.58 (exp database)
 Log Kaw used: -8.060 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.640
 Log Koa (experimental database): 9.590

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0043
 Biowin2 (Non-Linear Model) : 0.9955
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6908 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8717 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5839
 Biowin6 (MITI Non-Linear Model): 0.6246
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0687
 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): 0.0012 Pa (8.97E-006 mm Hg)
 Log Koa (Exp database): 9.590
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00251 
 Octanol/air (Koa) model: 0.000955 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0831 
 Mackay model : 0.167 
 Octanol/air (Koa) model: 0.071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.5246 E-12 cm3/molecule-sec
 Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.324 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 50.03
 Log Koc: 1.699 

 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 = 0.517 (BCF = 3.285)
 log Kow used: 1.58 (expkow database)

 Volatilization from Water:
 Henry LC: 2.13E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.68E+006 hours (1.533E+005 days)
 Half-Life from Model Lake : 4.014E+007 hours (1.673E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 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 0.00239 14.6 1000 
 Water 31.4 900 1000 
 Soil 68.6 1.8e+003 1000 
 Sediment 0.0831 8.1e+003 0 
 Persistence Time: 1.22e+003 hr