ChemSpider 2D Image | 2-Bromopropene | C3H5Br

2-Bromopropene

  • Molecular FormulaC3H5Br
  • Average mass120.976 Da
  • Monoisotopic mass119.957458 Da
  • ChemSpider ID10729

More details:

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

1-Propene, 2-bromo- [ACD/Index Name]
209-185-4 [EINECS]
2-Brom-1-propen [German] [ACD/IUPAC Name]
2-Bromo-1-propene [ACD/IUPAC Name]
2-Bromo-1-propène [French] [ACD/IUPAC Name]
2-Bromoprop-1-ene
2-Bromopropene
557-93-7 [RN]
Isopropenyl bromide
MFCD00000140 [MDL number]
More...

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

UC7085000 [DBID]
18140_FLUKA [DBID]
B78254_ALDRICH [DBID]
BRN 1731926 [DBID]
e2 [DBID]
NSC 87535 [DBID]
NSC87535 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 48.4±0.0 °C at 760 mmHg
Vapour Pressure: 324.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.0±3.0 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.83
ACD/KOC (pH 5.5): 386.03
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.83
ACD/KOC (pH 7.4): 386.03
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 86.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  68.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  325  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -126 deg C
    BP  (exp database):  48.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1694
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5591.2 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 :   1.93E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.054E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -0.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6438
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4618
   Biowin6 (MITI Non-Linear Model):   0.1905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9685
 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):  4.31E+004 Pa (323 mm Hg)
  Log Koa (Koawin est  ): 2.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-011 
       Octanol/air (Koa) model:  3.66E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-009 
       Mackay model           :  5.57E-009 
       Octanol/air (Koa) model:  2.92E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5000 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.04E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 0.895 (BCF = 7.855)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.0193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.156  hours
    Half-Life from Model Lake :      104.8  hours   (4.368 days)

 Removal In Wastewater Treatment:
    Total removal:              88.29  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.72  percent
    Total to Air:               87.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.9            17.1         1000       
   Water     72.9            360          1000       
   Soil      7.86            720          1000       
   Sediment  0.278           3.24e+003    0          
     Persistence Time: 85 hr

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