6-Amino-9-(2-carboxyphenyl)-3H-xanthen-3-iminium C20H15N2O3 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) = 2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 542.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 232.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.38E-011 (Modified Grain method)
 Subcooled liquid VP: 2.34E-009 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): 2.004e+004
 log Kow used: -0.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7352 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines-acid
 Schiff Bases-acid
 Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.35E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.993E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.84 (KowWin est)
 Log Kaw used: -12.660 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.500
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6653
 Biowin2 (Non-Linear Model) : 0.7468
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3640 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3476 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2200
 Biowin6 (MITI Non-Linear Model): 0.0281
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1133
 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): 3.12E-007 Pa (2.34E-009 mm Hg)
 Log Koa (Koawin est ): 15.500
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.62 
 Octanol/air (Koa) model: 776 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.997 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 462.2350 E-12 cm3/molecule-sec
 Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.661 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 117.514999 E-17 cm3/molecule-sec
 Half-Life = 0.010 Days (at 7E11 mol/cm3)
 Half-Life = 14.043 Min
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7159
 Log Koc: 3.855 

 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: -0.46 (estimated)

 Volatilization from Water:
 Henry LC: 5.35E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.989E+011 hours (8.288E+009 days)
 Half-Life from Model Lake : 2.17E+012 hours (9.041E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 4.54 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.42 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 2.43e-005 0.165 1000 
 Water 13.6 900 1000 
 Soil 86.2 1.8e+003 1000 
 Sediment 0.218 8.1e+003 0 
 Persistence Time: 1.74e+003 hr