1-Bromo-3-hexyne C6H9Br structure

C6H9Br structure
Molecular Formula C6H9Br
Average mass 161.040 Da
Density 1.3±0.1 g/cm3
Boiling Point 163.6±23.0 °C at 760 mmHg
Flash Point 56.2±17.0 °C
Molar Refractivity 35.6±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 34.7±3.0 dyne/cm
Molar Volume 124.1±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 163.6±23.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 56.2±17.0 °C
Index of Refraction: 1.485
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.80
ACD/KOC (pH 5.5): 587.16
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.80
ACD/KOC (pH 7.4): 587.16
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 124.1±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) = 2.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 163.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.76 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 218.9
log Kow used: 2.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 244.99 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.18E-003 atm-m3/mole
Group Method: 3.70E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.672E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (KowWin est)
Log Kaw used: -1.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.970
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6247
Biowin2 (Non-Linear Model) : 0.0236
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8722 (weeks )
Biowin4 (Primary Survey Model) : 3.6508 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4784
Biowin6 (MITI Non-Linear Model): 0.2024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1936
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): 336 Pa (2.52 mm Hg)
Log Koa (Koawin est ): 3.970
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E-009 
Octanol/air (Koa) model: 2.29E-009 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.22E-007 
Mackay model : 7.14E-007 
Octanol/air (Koa) model: 1.83E-007 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8526 E-12 cm3/molecule-sec
Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.449 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 5.18E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 274.7
Log Koc: 2.439 
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 = 1.545 (BCF = 35.11)
log Kow used: 2.92 (estimated)
Volatilization from Water:
Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.303 hours
Half-Life from Model Lake : 142.4 hours (5.935 days)
Removal In Wastewater Treatment:
Total removal: 18.53 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.54 percent
Total to Air: 13.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.55 8.89 1000 
Water 21 360 1000 
Soil 77.1 720 1000 
Sediment 0.303 3.24e+003 0 
Persistence Time: 368 hr

Click to predict properties on the Chemicalize site

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