6,6′-dibromoindigo C16H8Br2N2O2 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) = 3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 517.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 220.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.12E-011 (Modified Grain method)
 Subcooled liquid VP: 1E-008 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): 36.04
 log Kow used: 3.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 911.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Vinyl/Allyl Ketones
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.14E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.245E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.29 (KowWin est)
 Log Kaw used: -12.677 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.967
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3248
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0084 (months )
 Biowin4 (Primary Survey Model) : 3.0140 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1197
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1960
 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): 1.33E-006 Pa (1E-008 mm Hg)
 Log Koa (Koawin est ): 15.967
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.25 
 Octanol/air (Koa) model: 2.28E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.988 
 Mackay model : 0.994 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 144.7116 E-12 cm3/molecule-sec
 Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.887 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.463400 E-17 cm3/molecule-sec
 Half-Life = 2.473 Days (at 7E11 mol/cm3)
 Half-Life = 59.353 Hrs
 Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 232.6
 Log Koc: 2.367 

 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 = 0.996 (BCF = 9.905)
 log Kow used: 3.29 (estimated)

 Volatilization from Water:
 Henry LC: 5.14E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.335E+011 hours (9.727E+009 days)
 Half-Life from Model Lake : 2.547E+012 hours (1.061E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 9.07 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.91 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 3.27e-006 1.72 1000 
 Water 9.66 1.44e+003 1000 
 Soil 89.8 2.88e+003 1000 
 Sediment 0.491 1.3e+004 0 
 Persistence Time: 2.78e+003 hr