2,6-Dibromo-3-methoxypyridine C6H5Br2NO structure

C6H5Br2NO structure
Molecular Formula C6H5Br2NO
Average mass 266.918 Da
Density 1.9±0.1 g/cm3
Boiling Point 294.5±35.0 °C at 760 mmHg
Flash Point 131.9±25.9 °C
Molar Refractivity 46.4±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 44.5±3.0 dyne/cm
Molar Volume 139.0±3.0 cm3

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

Density: 1.9±0.1 g/cm3
Boiling Point: 294.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 131.9±25.9 °C
Index of Refraction: 1.582
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.52
ACD/KOC (pH 5.5): 560.27
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.52
ACD/KOC (pH 7.4): 560.27
Polar Surface Area: 22 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 139.0±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) = 2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 261.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00601 (Modified Grain method)
Subcooled liquid VP: 0.0147 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): 100.7
log Kow used: 2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 924.32 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.62E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.096E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (KowWin est)
Log Kaw used: -5.568 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.238
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3771
Biowin2 (Non-Linear Model) : 0.0285
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0650 (months )
Biowin4 (Primary Survey Model) : 3.2140 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4302
Biowin6 (MITI Non-Linear Model): 0.2586
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3847
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): 1.96 Pa (0.0147 mm Hg)
Log Koa (Koawin est ): 8.238
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-006 
Octanol/air (Koa) model: 4.25E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-005 
Mackay model : 0.000122 
Octanol/air (Koa) model: 0.00339 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.1648 E-12 cm3/molecule-sec
Half-Life = 9.183 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 110.191 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 315.4
Log Koc: 2.499 
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 = 1.352 (BCF = 22.51)
log Kow used: 2.67 (estimated)
Volatilization from Water:
Henry LC: 6.62E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.445E+004 hours (602.1 days)
Half-Life from Model Lake : 1.578E+005 hours (6574 days)
Removal In Wastewater Treatment:
Total removal: 3.69 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 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 0.297 220 1000 
Water 13.9 1.44e+003 1000 
Soil 85.6 2.88e+003 1000 
Sediment 0.167 1.3e+004 0 
Persistence Time: 2.21e+003 hr

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