ChemSpider 2D Image | 2-(4-Bromobutyl)oxirane | C6H11BrO

2-(4-Bromobutyl)oxirane

  • Molecular FormulaC6H11BrO
  • Average mass179.055 Da
  • Monoisotopic mass177.999313 Da
  • ChemSpider ID15692787

More details:

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

2-(4-Brombutyl)oxiran [German] [ACD/IUPAC Name]
2-(4-Bromobutyl)oxirane [ACD/IUPAC Name]
2-(4-Bromobutyl)oxirane [French] [ACD/IUPAC Name]
21746-88-3 [RN]
6-Bromo-1,2-epoxy-hexane
Oxirane, 2-(4-bromobutyl)- [ACD/Index Name]
6-Bromo-1,2-Epoxy Hexane (en)
6-Bromo-1,2-epoxyhexane
MFCD11520436
OXIRANE 2-(4-BROMOBUTYL)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 197.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 77.4±21.0 °C
Index of Refraction: 1.492
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.62
ACD/KOC (pH 5.5): 248.95
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.62
ACD/KOC (pH 7.4): 248.95
Polar Surface Area: 13 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 128.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  751.7
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1586.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-005  atm-m3/mole
   Group Method:   6.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.325E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -2.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2688
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8238  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5075
   Biowin6 (MITI Non-Linear Model):   0.1852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9613
 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):  168 Pa (1.26 mm Hg)
  Log Koa (Koawin est  ): 4.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-008 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-007 
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1745 E-12 cm3/molecule-sec
      Half-Life =     2.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.18
      Log Koc:  1.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.958E-002  L/mol-sec
  Ka Half-Life at pH 7:       3.686  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.986 (BCF = 9.672)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.59  hours
    Half-Life from Model Lake :      325.9  hours   (13.58 days)

 Removal In Wastewater Treatment:
    Total removal:               4.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                2.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.62            61.5         1000       
   Water     28.2            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 408 hr

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