ChemSpider 2D Image | 2-Bromocinnamaldehyde | C9H7BrO

2-Bromocinnamaldehyde

  • Molecular FormulaC9H7BrO
  • Average mass211.055 Da
  • Monoisotopic mass209.968018 Da
  • ChemSpider ID8688063
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2-Bromophenyl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(2-Bromophényl)acrylaldéhyde [French] [ACD/IUPAC Name]
(2E)-3-(2-bromophenyl)prop-2-enal
(2E)-3-(2-Bromphenyl)acrylaldehyd [German] [ACD/IUPAC Name]
138555-58-5 [RN]
226-637-6 [EINECS]
2-Bromocinnamaldehyde
2-Propenal, 3-(2-bromophenyl)-, (2E)- [ACD/Index Name]
(E)-2-Bromocinnamaldehyde
(E)-3-(2-bromophenyl)-2-propenal
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 305.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 111.2±8.3 °C
Index of Refraction: 1.612
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.01
ACD/KOC (pH 5.5): 596.89
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.01
ACD/KOC (pH 7.4): 596.89
Polar Surface Area: 17 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 143.9±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00483  (Modified Grain method)
    Subcooled liquid VP: 0.00813 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):  186.8
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  914.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-007  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.181E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -4.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8214
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7077
   Biowin6 (MITI Non-Linear Model):   0.7714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4299
 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):  1.08 Pa (0.00813 mm Hg)
  Log Koa (Koawin est  ): 7.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-006 
       Octanol/air (Koa) model:  4.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2080 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  39.7920 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.450 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.226 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.7
      Log Koc:  2.264 

 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 = 1.385 (BCF = 24.28)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6034  hours   (251.4 days)
    Half-Life from Model Lake : 6.595E+004  hours   (2748 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.236           6.62         1000       
   Water     19.9            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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