Acridine C13H9N 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) = 3.32
 Log Kow (Exper. database match) = 3.40
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 333.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 100.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.59E-005 (Modified Grain method)
 MP (exp database): 108 deg C
 BP (exp database): 345.5 deg C
 VP (exp database): 1.35E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000894 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): 5.383
 log Kow used: 3.40 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 38.4 mg/L (25 deg C)
 Exper. Ref: BANWART,WL ET AL. (1982)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 176.02 mg/L
 Wat Sol (Exper. database match) = 38.40
 Exper. Ref: BANWART,WL ET AL. (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.72E-008 atm-m3/mole
 Group Method: 3.97E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.135E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.40 (exp database)
 Log Kaw used: -5.561 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.961
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6622
 Biowin2 (Non-Linear Model) : 0.6139
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8031 (weeks )
 Biowin4 (Primary Survey Model) : 3.5892 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2529
 Biowin6 (MITI Non-Linear Model): 0.1726
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0228
 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): 0.119 Pa (0.000894 mm Hg)
 Log Koa (Koawin est ): 8.961
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.52E-005 
 Octanol/air (Koa) model: 0.000224 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000908 
 Mackay model : 0.00201 
 Octanol/air (Koa) model: 0.0176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.4998 E-12 cm3/molecule-sec
 Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.667 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.04E+004
 Log Koc: 4.310 

 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 = 1.918 (BCF = 82.79)
 log Kow used: 3.40 (expkow database)

 Volatilization from Water:
 Henry LC: 3.97E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1976 hours (82.32 days)
 Half-Life from Model Lake : 2.167E+004 hours (902.7 days)

 Removal In Wastewater Treatment:
 Total removal: 10.97 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 10.78 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.747 9.33 1000 
 Water 23.7 360 1000 
 Soil 74.7 720 1000 
 Sediment 0.861 3.24e+003 0 
 Persistence Time: 489 hr