ChemSpider 2D Image | 1-Bromo-3,3-dimethyl-1-butyne | C6H9Br

1-Bromo-3,3-dimethyl-1-butyne

  • Molecular FormulaC6H9Br
  • Average mass161.040 Da
  • Monoisotopic mass159.988754 Da
  • ChemSpider ID8505034

More details:






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

1-Brom-3,3-dimethyl-1-butin [German] [ACD/IUPAC Name]
1-Bromo-3,3-dimethyl-1-butyne [ACD/IUPAC Name]
1-Bromo-3,3-diméthyl-1-butyne [French] [ACD/IUPAC Name]
1-Butyne, 1-bromo-3,3-dimethyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 139.5±23.0 °C at 760 mmHg
Vapour Pressure: 8.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 41.7±17.3 °C
Index of Refraction: 1.485
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.95
ACD/KOC (pH 5.5): 1425.97
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.95
ACD/KOC (pH 7.4): 1425.97
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 32.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  272.3
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  602.99 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]:  5.688E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -0.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4408
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3986
   Biowin6 (MITI Non-Linear Model):   0.0978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6222
 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):  900 Pa (6.75 mm Hg)
  Log Koa (Koawin est  ): 3.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-009 
       Octanol/air (Koa) model:  3.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-007 
       Mackay model           :  2.67E-007 
       Octanol/air (Koa) model:  2.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5218 E-12 cm3/molecule-sec
      Half-Life =     1.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.064 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): 1.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 1.460 (BCF = 28.83)
       log Kow used: 2.80 (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:              82.67  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:               80.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.4            34.1         1000       
   Water     52.6            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  0.777           8.1e+003     0          
     Persistence Time: 151 hr




                    

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