ChemSpider 2D Image | 3-Bromopropyne | C3H3Br

3-Bromopropyne

  • Molecular FormulaC3H3Br
  • Average mass118.960 Da
  • Monoisotopic mass117.941803 Da
  • ChemSpider ID7554

More details:

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

106-96-7 [RN]
1-Propyne, 3-bromo- [ACD/Index Name]
3-Brom-1-propin [German] [ACD/IUPAC Name]
3-Bromo-1-propyne [ACD/IUPAC Name]
3-Bromo-1-propyne [French] [ACD/IUPAC Name]
3-bromoprop-1-yne
3-Bromopropyne
4-01-00-00964 [Beilstein]
4-01-00-00964 (Beilstein Handbook Reference) [Beilstein]
g-bromoallylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000241 [DBID]
530409_ALDRICH [DBID]
AI3-26597 [DBID]
BRN 0605309 [DBID]
Caswell No. 705 [DBID]
EPA Pesticide Chemical Code 068701 [DBID]
F3H7ZXK9ZU [DBID]
HSDB 6324 [DBID]
Jsp000617 [DBID]
NSC 8801 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 90.0±13.0 °C at 760 mmHg
Vapour Pressure: 64.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: 17.1±14.3 °C
Index of Refraction: 1.485
Molar Refractivity: 21.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.91
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.26
ACD/KOC (pH 7.4): 143.91
Polar Surface Area: 0 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 75.0±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  67.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  89 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6625
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -1.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.511
      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)    :   0.5044
   Biowin6 (MITI Non-Linear Model):   0.2621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2212
 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):  8.65E+003 Pa (64.9 mm Hg)
  Log Koa (Koawin est  ): 2.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-010 
       Octanol/air (Koa) model:  7.96E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-008 
       Mackay model           :  2.77E-008 
       Octanol/air (Koa) model:  6.37E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5815 E-12 cm3/molecule-sec
      Half-Life =     1.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002700 E-17 cm3/molecule-sec
      Half-Life =   424.444 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.01E-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 = 0.368 (BCF = 2.332)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00185 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.458  hours
    Half-Life from Model Lake :      107.4  hours   (4.473 days)

 Removal In Wastewater Treatment:
    Total removal:              43.75  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.19  percent
    Total to Air:               42.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.8            45.8         1000       
   Water     55.7            360          1000       
   Soil      18.4            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 121 hr

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