5-Bromopentanenitrile C5H8BrN structure

C5H8BrN structure
Molecular Formula C5H8BrN
Average mass 162.028 Da
Density 1.4±0.1 g/cm3
Boiling Point 240.9±23.0 °C at 760 mmHg
Flash Point 99.5±22.6 °C
Molar Refractivity 32.9±0.3 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 37.7±3.0 dyne/cm
Molar Volume 117.6±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 240.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.5±22.6 °C
Index of Refraction: 1.471
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.23
ACD/KOC (pH 5.5): 157.40
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.23
ACD/KOC (pH 7.4): 157.40
Polar Surface Area: 24 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 117.6±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) = 1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 3.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.211 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1361
 log Kow used: 1.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.24E-006 atm-m3/mole
 Group Method: 1.44E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.305E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.67 (KowWin est)
 Log Kaw used: -3.473 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.143
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9312
 Biowin2 (Non-Linear Model) : 0.7127
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7877 (weeks )
 Biowin4 (Primary Survey Model) : 3.5841 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5962
 Biowin6 (MITI Non-Linear Model): 0.3195
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2991
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 25.9 Pa (0.194 mm Hg)
 Log Koa (Koawin est ): 5.143
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.16E-007 
 Octanol/air (Koa) model: 3.41E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.19E-006 
 Mackay model : 9.28E-006 
 Octanol/air (Koa) model: 2.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2063 E-12 cm3/molecule-sec
 Half-Life = 8.867 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 106.405 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.73E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 52.08
 Log Koc: 1.717 

 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 = 0.587 (BCF = 3.863)
 log Kow used: 1.67 (estimated)

 Volatilization from Water:
 Henry LC: 1.44E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 518.8 hours (21.62 days)
 Half-Life from Model Lake : 5767 hours (240.3 days)

 Removal In Wastewater Treatment:
 Total removal: 2.11 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.11 213 1000 
 Water 33.5 360 1000 
 Soil 61.3 720 1000 
 Sediment 0.0882 3.24e+003 0 
 Persistence Time: 445 hr




 

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