ChemSpider 2D Image | Propynyl bromide | C3H3Br

Propynyl bromide

  • Molecular FormulaC3H3Br
  • Average mass118.960 Da
  • Monoisotopic mass117.941803 Da
  • ChemSpider ID120973

More details:

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

1-Brom-1-propin [German] [ACD/IUPAC Name]
1-Bromo-1-propyne [ACD/IUPAC Name]
1-Bromo-1-propyne [French] [ACD/IUPAC Name]
1-Bromoprop-1-yne
1-Propyne, 1-bromo- [ACD/Index Name]
2003-82-9 [RN]
Propyne, 1-bromo-
Propynyl bromide
1-bromopropyne
1-PROPYNE, 1-BROMO-(9CI)

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 77.0±23.0 °C at 760 mmHg
    Vapour Pressure: 108.3±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 30.5±3.0 kJ/mol
    Flash Point: 6.2±17.3 °C
    Index of Refraction: 1.494
    Molar Refractivity: 21.7±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.25
    ACD/KOC (pH 5.5): 330.95
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.25
    ACD/KOC (pH 7.4): 330.95
    Polar Surface Area: 0 Å2
    Polarizability: 8.6±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 74.5±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  52.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5932
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7390.4 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 :   5.13E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -0.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6447
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.1907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1156
 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):  6.65E+003 Pa (49.9 mm Hg)
  Log Koa (Koawin est  ): 2.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-010 
       Octanol/air (Koa) model:  3.22E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-008 
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  2.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1560 E-12 cm3/molecule-sec
      Half-Life =     1.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.936 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): 2.62E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.411 (BCF = 2.576)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00513 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.237  hours
    Half-Life from Model Lake :        105  hours   (4.373 days)

 Removal In Wastewater Treatment:
    Total removal:              67.21  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.83  percent
    Total to Air:               66.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.3            35.9         1000       
   Water     63.2            360          1000       
   Soil      9.33            720          1000       
   Sediment  0.146           3.24e+003    0          
     Persistence Time: 101 hr

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