ChemSpider 2D Image | 2-ethylbutyl bromide | C6H13Br

2-ethylbutyl bromide

  • Molecular FormulaC6H13Br
  • Average mass165.071 Da
  • Monoisotopic mass164.020050 Da
  • ChemSpider ID69843

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Bromo-2-ethylbutane
223-302-6 [EINECS]
2-ethylbutyl bromide
3-(Brommethyl)pentan [German] [ACD/IUPAC Name]
3-(Bromomethyl)pentane [ACD/IUPAC Name]
3-(Bromométhyl)pentane [French] [ACD/IUPAC Name]
3814-34-4 [RN]
Butane, 1-bromo-2-ethyl-
Pentane, 3-(bromomethyl)- [ACD/Index Name]
1-Bromo-2-ethyl butane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000219 [DBID]
[3814-34-4] [DBID] [RN]
252263_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 144.0±8.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 35.6±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 194.03
ACD/KOC (pH 5.5): 1510.99
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 194.03
ACD/KOC (pH 7.4): 1510.99
Polar Surface Area: 0 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 141.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.35
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-002  atm-m3/mole
   Group Method:   3.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.696E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  0.156  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6228
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4162
   Biowin6 (MITI Non-Linear Model):   0.1724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9481
 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):  1.25E+003 Pa (9.34 mm Hg)
  Log Koa (Koawin est  ): 3.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-009 
       Octanol/air (Koa) model:  6.22E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.7E-008 
       Mackay model           :  1.93E-007 
       Octanol/air (Koa) model:  4.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3040 E-12 cm3/molecule-sec
      Half-Life =     2.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.004E-010  L/mol-sec
  Kb Half-Life at pH 8: 2.189E+008  years  
  Kb Half-Life at pH 7: 2.189E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.040 (BCF = 109.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.0388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.33  hours
    Half-Life from Model Lake :      122.2  hours   (5.094 days)

 Removal In Wastewater Treatment:
    Total removal:              94.13  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     8.18  percent
    Total to Air:               85.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.6            59.6         1000       
   Water     37.9            360          1000       
   Soil      38.6            720          1000       
   Sediment  1.9             3.24e+003    0          
     Persistence Time: 163 hr

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