3-(6-Bromohexyl)thiophene C10H15BrS structure

C10H15BrS structure
Molecular Formula C10H15BrS
Average mass 247.195 Da
Density 1.3±0.1 g/cm3
Boiling Point 303.6±25.0 °C at 760 mmHg
Flash Point 137.4±23.2 °C
Molar Refractivity 60.5±0.3 cm3
Polarizability 24.0±0.5 10-24cm3
Surface Tension 39.4±3.0 dyne/cm
Molar Volume 190.9±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 303.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 137.4±23.2 °C
Index of Refraction: 1.546
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1359.44
ACD/KOC (pH 5.5): 6087.77
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1359.44
ACD/KOC (pH 7.4): 6087.77
Polar Surface Area: 28 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 190.9±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) = 5.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 292.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000946 (Modified Grain method)
Subcooled liquid VP: 0.00291 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): 0.9622
log Kow used: 5.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0702 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.54E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.198E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.16 (KowWin est)
Log Kaw used: -1.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.361
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6384
Biowin2 (Non-Linear Model) : 0.0125
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6070 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4579 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2895
Biowin6 (MITI Non-Linear Model): 0.0582
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9170
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): 0.388 Pa (0.00291 mm Hg)
Log Koa (Koawin est ): 6.361
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.73E-006 
Octanol/air (Koa) model: 5.64E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000279 
Mackay model : 0.000618 
Octanol/air (Koa) model: 4.51E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.9187 E-12 cm3/molecule-sec
Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.290 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5992
Log Koc: 3.778 
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 = 3.273 (BCF = 1874)
log Kow used: 5.16 (estimated)
Volatilization from Water:
Henry LC: 0.00154 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.202 hours
Half-Life from Model Lake : 155.9 hours (6.494 days)
Removal In Wastewater Treatment:
Total removal: 84.59 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 77.27 percent
Total to Air: 6.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.454 8.58 1000 
Water 6.78 900 1000 
Soil 70.9 1.8e+003 1000 
Sediment 21.9 8.1e+003 0 
Persistence Time: 1.21e+003 hr

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