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

1-Bromo-1-hexyne

  • Molecular FormulaC6H9Br
  • Average mass161.040 Da
  • Monoisotopic mass159.988754 Da
  • ChemSpider ID312972

More details:



Featured data source



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

1-Brom-1-hexin [German] [ACD/IUPAC Name]
1-Bromo-1-hexyne [ACD/IUPAC Name]
1-Bromo-1-hexyne [French] [ACD/IUPAC Name]
1-Bromohex-1-yne
1-Hexyne, 1-bromo- [ACD/Index Name]
1119-64-8 [RN]
1-Hexynyl-?3-bromane

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

NSC526633 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 153.9±23.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 49.9±17.3 °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: 4.14
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.99
ACD/KOC (pH 5.5): 1527.45
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.99
ACD/KOC (pH 7.4): 1527.45
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:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-002  atm-m3/mole
   Group Method:   Incomplete
 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:  -0.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7331
   Biowin2 (Non-Linear Model)     :   0.1327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4784
   Biowin6 (MITI Non-Linear Model):   0.2024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8758
 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  ): 3.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-009 
       Octanol/air (Koa) model:  4.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-007 
       Mackay model           :  7.14E-007 
       Octanol/air (Koa) model:  3.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8980 E-12 cm3/molecule-sec
      Half-Life =     0.981 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.778 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000420 E-17 cm3/molecule-sec
      Half-Life =  2728.568 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:  0.012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.357  hours
    Half-Life from Model Lake :      121.2  hours   (5.05 days)

 Removal In Wastewater Treatment:
    Total removal:              82.73  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.65  percent
    Total to Air:               80.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.7            23.5         1000       
   Water     47              360          1000       
   Soil      37.6            720          1000       
   Sediment  0.678           3.24e+003    0          
     Persistence Time: 133 hr




                    

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