ChemSpider 2D Image | 3-(5-Bromo-furan-2-yl)-acrylic acid | C7H5BrO3

3-(5-Bromo-furan-2-yl)-acrylic acid

  • Molecular FormulaC7H5BrO3
  • Average mass217.017 Da
  • Monoisotopic mass215.942200 Da
  • ChemSpider ID822593

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(5-Brom-2-furyl)acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-(5-Bromo-2-furyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
111252-31-4 [RN]
2-Propenoic acid, 3-(5-bromo-2-furanyl)-, (2E)- [ACD/Index Name]
3-(5-Bromo-furan-2-yl)-acrylic acid
64154-10-5 [RN]
Acide (2E)-3-(5-bromo-2-furyl)acrylique [French] [ACD/IUPAC Name]
(2E)-3-(5-bromo(2-furyl))prop-2-enoic acid
(2E)-3-(5-bromofuran-2-yl)prop-2-enoic acid, E
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 306.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 139.0±25.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.48
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 124.0±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000419  (Modified Grain method)
    Subcooled liquid VP: 0.00183 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):  906.6
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6066
   Biowin2 (Non-Linear Model)     :   0.2483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9482  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4433
   Biowin6 (MITI Non-Linear Model):   0.3089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6849
 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):  0.244 Pa (0.00183 mm Hg)
  Log Koa (Koawin est  ): 9.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000444 
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.0196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2293 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  46.8893 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.737 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.41
      Log Koc:  1.627 

 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: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+005  hours   (6992 days)
    Half-Life from Model Lake : 1.831E+006  hours   (7.628E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0789          4.75         1000       
   Water     21.2            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 667 hr

    Click to predict properties on the Chemicalize site


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