6-Bromoisatin C8H4BrNO2 structure

C8H4BrNO2 structure
Molecular Formula C8H4BrNO2
Average mass 226.027 Da
Density 1.8±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 45.1±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 58.4±3.0 dyne/cm
Molar Volume 123.7±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.34
ACD/KOC (pH 5.5): 197.86
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.94
ACD/KOC (pH 7.4): 190.91
Polar Surface Area: 46 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 123.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 385.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 157.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.31E-007 (Modified Grain method)
 Subcooled liquid VP: 1.9E-005 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): 3.122e+004
 log Kow used: 0.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 77481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.69E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.01 (KowWin est)
 Log Kaw used: -9.633 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.643
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8039
 Biowin2 (Non-Linear Model) : 0.1242
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6744 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7624 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2816
 Biowin6 (MITI Non-Linear Model): 0.0270
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4067
 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): 0.00253 Pa (1.9E-005 mm Hg)
 Log Koa (Koawin est ): 9.643
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00118 
 Octanol/air (Koa) model: 0.00108 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.041 
 Mackay model : 0.0865 
 Octanol/air (Koa) model: 0.0795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 57.8812 E-12 cm3/molecule-sec
 Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.218 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.288400 E-17 cm3/molecule-sec
 Half-Life = 3.974 Days (at 7E11 mol/cm3)
 Half-Life = 95.367 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0638 (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: 0.01 (estimated)

 Volatilization from Water:
 Henry LC: 5.69E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.547E+008 hours (6.446E+006 days)
 Half-Life from Model Lake : 1.688E+009 hours (7.032E+007 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 8.32e-005 4.24 1000 
 Water 45.8 900 1000 
 Soil 54.1 1.8e+003 1000 
 Sediment 0.0887 8.1e+003 0 
 Persistence Time: 982 hr




 

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