3-Bromo-3-ethylpentane C7H15Br structure

Flashcard maker : Lily Taylor

C7H15Br structure
Molecular Formula C7H15Br
Average mass 179.098 Da
Density 1.1±0.1 g/cm3
Boiling Point 158.9±8.0 °C at 760 mmHg
Flash Point 44.5±13.6 °C
Molar Refractivity 42.2±0.3 cm3
Polarizability 16.7±0.5 10-24cm3
Surface Tension 26.8±3.0 dyne/cm
Molar Volume 157.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-39052]
    • Safety:

      20/21/22 Novochemy
      [NC-39052]
      20/21/36/37/39 Novochemy
      [NC-39052]
      GHS07; GHS09 Novochemy
      [NC-39052]
      H332; H403 Novochemy
      [NC-39052]
      P332+P313; P305+P351+P338 Novochemy
      [NC-39052]
      R52/53 Novochemy
      [NC-39052]
      Warning Novochemy
      [NC-39052]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 158.9±8.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 44.5±13.6 °C
Index of Refraction: 1.449
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.50
ACD/KOC (pH 5.5): 1645.08
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.50
ACD/KOC (pH 7.4): 1645.08
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 157.3±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) = 4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 148.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -34.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.59 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 20.87
 log Kow used: 4.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 60.432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.65E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.312E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.01 (KowWin est)
 Log Kaw used: 0.279 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.731
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4322
 Biowin2 (Non-Linear Model) : 0.0033
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6202 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4713 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4932
 Biowin6 (MITI Non-Linear Model): 0.1892
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7002
 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): 685 Pa (5.14 mm Hg)
 Log Koa (Koawin est ): 3.731
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.38E-009 
 Octanol/air (Koa) model: 1.32E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-007 
 Mackay model : 3.5E-007 
 Octanol/air (Koa) model: 1.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.3038 E-12 cm3/molecule-sec
 Half-Life = 3.237 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 38.849 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.54E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 381.3
 Log Koc: 2.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.546E-012 L/mol-sec
 Kb Half-Life at pH 8: 2.301E+009 years 
 Kb Half-Life at pH 7: 2.301E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.389 (BCF = 244.8)
 log Kow used: 4.01 (estimated)

 Volatilization from Water:
 Henry LC: 0.0465 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.382 hours
 Half-Life from Model Lake : 127.3 hours (5.304 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.49 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 18.24 percent
 Total to Air: 77.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.8 77.7 1000 
 Water 27.2 900 1000 
 Soil 51.5 1.8e+003 1000 
 Sediment 6.57 8.1e+003 0 
 Persistence Time: 288 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member