ChemSpider 2D Image | 1-Bromo-3-hexyne | C6H9Br

1-Bromo-3-hexyne

  • Molecular FormulaC6H9Br
  • Average mass161.040 Da
  • Monoisotopic mass159.988754 Da
  • ChemSpider ID9117981

More details:






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

1-Brom-3-hexin [German] [ACD/IUPAC Name]
1-Bromo-3-hexyne [ACD/IUPAC Name]
1-Bromo-3-hexyne [French] [ACD/IUPAC Name]
3-Hexyne, 1-bromo- [ACD/Index Name]
35545-23-4 [RN]
3-Hexynyl bromide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 163.6±23.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 56.2±17.0 °C
Index of Refraction: 1.485
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.80
ACD/KOC (pH 5.5): 587.16
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.80
ACD/KOC (pH 7.4): 587.16
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 124.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  218.9
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-003  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -1.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4784
   Biowin6 (MITI Non-Linear Model):   0.2024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1936
 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):  336 Pa (2.52 mm Hg)
  Log Koa (Koawin est  ): 3.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-009 
       Octanol/air (Koa) model:  2.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-007 
       Mackay model           :  7.14E-007 
       Octanol/air (Koa) model:  1.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8526 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.449 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.545 (BCF = 35.11)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.303  hours
    Half-Life from Model Lake :      142.4  hours   (5.935 days)

 Removal In Wastewater Treatment:
    Total removal:              18.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:               13.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            8.89         1000       
   Water     21              360          1000       
   Soil      77.1            720          1000       
   Sediment  0.303           3.24e+003    0          
     Persistence Time: 368 hr




                    

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