ChemSpider 2D Image | (2E)-3-Bromoacrylic acid | C3H3BrO2

(2E)-3-Bromoacrylic acid

  • Molecular FormulaC3H3BrO2
  • Average mass150.959 Da
  • Monoisotopic mass149.931641 Da
  • ChemSpider ID553685

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Bromacrylsäure [German] [ACD/IUPAC Name]
(2E)-3-Bromo-2-propenoic acid
(2E)-3-Bromoacrylic acid [ACD/IUPAC Name]
(2E)-3-bromoprop-2-enoic acid
2-Propenoic acid, 3-bromo-, (2E)- [ACD/Index Name]
2-Propenoic acid, 3-bromo-, (E)-
6213-89-4 [RN]
Acide (2E)-3-bromoacrylique [French] [ACD/IUPAC Name]
Acrylic acid, 3-bromo-, (E)-
Acrylic acid, 3-bromo-, trans-
More...

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 222.4±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±6.0 kJ/mol
    Flash Point: 88.3±19.8 °C
    Index of Refraction: 1.550
    Molar Refractivity: 25.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.57
    ACD/LogD (pH 5.5): -0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.16
    ACD/LogD (pH 7.4): -2.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 10.0±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 79.5±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.117  (Modified Grain method)
    Subcooled liquid VP: 0.132 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.711e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55444 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.933E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -5.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7022
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2591  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5533
   Biowin6 (MITI Non-Linear Model):   0.2320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2349
 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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 6.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  5.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  4.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6524 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   6.3440 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.892 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.686 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    93.551 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.775 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      Log Koc:  0.345 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.249E+004  hours   (520.4 days)
    Half-Life from Model Lake : 1.364E+005  hours   (5682 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            44.5         1000       
   Water     34.7            208          1000       
   Soil      63.7            416          1000       
   Sediment  0.0628          1.87e+003    0          
     Persistence Time: 340 hr

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