UNII:N280JW4C4W C8H17Br structure

C8H17Br structure
Molecular Formula C8H17Br
Average mass 193.125 Da
Density 1.1±0.1 g/cm3
Boiling Point 190.8±8.0 °C at 760 mmHg
Flash Point 69.4±0.0 °C
Molar Refractivity 46.8±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 27.8±3.0 dyne/cm
Molar Volume 174.1±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 190.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 69.4±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1698.41
ACD/KOC (pH 5.5): 7139.39
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1698.41
ACD/KOC (pH 7.4): 7139.39
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 174.1±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) = 4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 178.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): -29.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.44 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.288
 log Kow used: 4.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12.885 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.17E-002 atm-m3/mole
 Group Method: 7.73E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.820E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.54 (KowWin est)
 Log Kaw used: 0.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.138
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7179
 Biowin2 (Non-Linear Model) : 0.0884
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0997 (weeks )
 Biowin4 (Primary Survey Model) : 3.8735 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4316
 Biowin6 (MITI Non-Linear Model): 0.1796
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6824
 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): 176 Pa (1.32 mm Hg)
 Log Koa (Koawin est ): 4.138
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-008 
 Octanol/air (Koa) model: 3.37E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-007 
 Mackay model : 1.36E-006 
 Octanol/air (Koa) model: 2.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.1301 E-12 cm3/molecule-sec
 Half-Life = 1.500 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.001 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 859.8
 Log Koc: 2.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.738E-011 L/mol-sec
 Kb Half-Life at pH 8: 2.838E+008 years 
 Kb Half-Life at pH 7: 2.838E+009 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.796 (BCF = 625.1)
 log Kow used: 4.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.0773 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.429 hours
 Half-Life from Model Lake : 132.1 hours (5.505 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.67 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 35.99 percent
 Total to Air: 61.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.72 36 1000 
 Water 21.4 360 1000 
 Soil 62 720 1000 
 Sediment 8.93 3.24e+003 0 
 Persistence Time: 286 hr




 

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