4-Bromocyclohexanone C6H9BrO structure

C6H9BrO structure
Molecular Formula C6H9BrO
Average mass 177.039 Da
Density 1.5±0.1 g/cm3
Boiling Point 224.0±33.0 °C at 760 mmHg
Flash Point 93.2±12.7 °C
Molar Refractivity 35.6±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 40.9±3.0 dyne/cm
Molar Volume 117.3±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 224.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 93.2±12.7 °C
Index of Refraction: 1.519
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.15
ACD/KOC (pH 5.5): 112.49
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.15
ACD/KOC (pH 7.4): 112.49
Polar Surface Area: 17 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 117.3±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) = 1.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.245 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3657
log Kow used: 1.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13592 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.89E-006 atm-m3/mole
Group Method: 2.39E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.561E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.40 (KowWin est)
Log Kaw used: -3.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.018
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6239
Biowin2 (Non-Linear Model) : 0.0121
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8144 (weeks )
Biowin4 (Primary Survey Model) : 3.6055 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4913
Biowin6 (MITI Non-Linear Model): 0.1837
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3627
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): 30.4 Pa (0.228 mm Hg)
Log Koa (Koawin est ): 5.018
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-008 
Octanol/air (Koa) model: 2.56E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.56E-006 
Mackay model : 7.89E-006 
Octanol/air (Koa) model: 2.05E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.8962 E-12 cm3/molecule-sec
Half-Life = 1.814 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.768 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.73E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 24.54
Log Koc: 1.390 
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 = 0.375 (BCF = 2.371)
log Kow used: 1.40 (estimated)
Volatilization from Water:
Henry LC: 2.39E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3261 hours (135.9 days)
Half-Life from Model Lake : 3.568E+004 hours (1487 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 2.07 43.5 1000 
Water 35.6 360 1000 
Soil 62.3 720 1000 
Sediment 0.0805 3.24e+003 0 
Persistence Time: 459 hr

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