4-(Bromocarbonyl)benzyl nitrate C8H6BrNO4 structure

C8H6BrNO4 structure
Molecular Formula C8H6BrNO4
Average mass 260.042 Da
Density 1.7±0.1 g/cm3
Boiling Point 363.2±35.0 °C at 760 mmHg
Flash Point 173.5±25.9 °C
Molar Refractivity 52.1±0.3 cm3
Polarizability 20.6±0.5 10-24cm3
Surface Tension 56.6±3.0 dyne/cm
Molar Volume 153.1±3.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 363.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.5±25.9 °C
Index of Refraction: 1.596
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.77
ACD/KOC (pH 5.5): 578.74
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.77
ACD/KOC (pH 7.4): 578.74
Polar Surface Area: 72 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 153.1±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) = 2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 322.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 91.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000135 (Modified Grain method)
 Subcooled liquid VP: 0.000596 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): 409.6
 log Kow used: 2.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 709.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.30E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.128E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.00 (KowWin est)
 Log Kaw used: -5.027 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.027
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6237
 Biowin2 (Non-Linear Model) : 0.3354
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6245 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4726 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0843
 Biowin6 (MITI Non-Linear Model): 0.0097
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4470
 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): 0.0795 Pa (0.000596 mm Hg)
 Log Koa (Koawin est ): 7.027
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.78E-005 
 Octanol/air (Koa) model: 2.61E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00136 
 Mackay model : 0.00301 
 Octanol/air (Koa) model: 0.000209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.8141 E-12 cm3/molecule-sec
 Half-Life = 2.222 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.662 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00219 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 161.4
 Log Koc: 2.208 

 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 = 0.838 (BCF = 6.883)
 log Kow used: 2.00 (estimated)

 Volatilization from Water:
 Henry LC: 2.3E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4107 hours (171.1 days)
 Half-Life from Model Lake : 4.494E+004 hours (1872 days)

 Removal In Wastewater Treatment:
 Total removal: 2.26 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.15 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.02 53.3 1000 
 Water 27.5 900 1000 
 Soil 71.4 1.8e+003 1000 
 Sediment 0.106 8.1e+003 0 
 Persistence Time: 1e+003 hr




 

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