ChemSpider 2D Image | AS1110000 | C3H3BrO

AS1110000

  • Molecular FormulaC3H3BrO
  • Average mass134.959 Da
  • Monoisotopic mass133.936722 Da
  • ChemSpider ID25114

More details:

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

14925-39-4 [RN]
2-Bromacrylaldehyd [German] [ACD/IUPAC Name]
2-bromoacrolein
2-Bromoacrylaldehyde [ACD/IUPAC Name]
2-Bromo-acrylaldehyde
2-Bromoacrylaldéhyde [French] [ACD/IUPAC Name]
2-bromoprop-2-enal
2-Bromopropenal
2-Bromo-propenal
2-Propenal, 2-bromo- [ACD/Index Name]
More...

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

1698247 [DBID]
BRN 1698247 [DBID]
CCRIS 1618 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 149.1±23.0 °C at 760 mmHg
    Vapour Pressure: 4.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.6±3.0 kJ/mol
    Flash Point: 97.2±9.9 °C
    Index of Refraction: 1.474
    Molar Refractivity: 23.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 2.20
    ACD/KOC (pH 5.5): 61.22
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.20
    ACD/KOC (pH 7.4): 61.22
    Polar Surface Area: 17 Å2
    Polarizability: 9.3±0.5 10-24cm3
    Surface Tension: 31.5±3.0 dyne/cm
    Molar Volume: 83.5±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.796e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6694e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.415E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -3.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9218
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8312
   Biowin6 (MITI Non-Linear Model):   0.7056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1707
 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):  1.25E+003 Pa (9.36 mm Hg)
  Log Koa (Koawin est  ): 4.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-009 
       Octanol/air (Koa) model:  3.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.68E-008 
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  2.56E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4218 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.992 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003920 E-17 cm3/molecule-sec
      Half-Life =   292.347 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.58  hours   (4.024 days)
    Half-Life from Model Lake :       1151  hours   (47.96 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            12           1000       
   Water     46.4            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 334 hr

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