ChemSpider 2D Image | 5-[(Z)-2-Bromovinyl]-1,3-benzodioxole | C9H7BrO2

5-[(Z)-2-Bromovinyl]-1,3-benzodioxole

  • Molecular FormulaC9H7BrO2
  • Average mass227.055 Da
  • Monoisotopic mass225.962936 Da
  • ChemSpider ID9485671
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzodioxole, 5-[(Z)-2-bromoethenyl]- [ACD/Index Name]
5-[(Z)-2-Bromovinyl]-1,3-benzodioxole [ACD/IUPAC Name]
5-[(Z)-2-Bromovinyl]-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-[(Z)-2-Bromvinyl]-1,3-benzodioxol [German] [ACD/IUPAC Name]
(Z)-5-(2-Bromovinyl)benzo[d][1,3]dioxole
1,3-BENZODIOXOLE, 5-[(1Z)-2-BROMOETHENYL]-
150357-72-5 [RN]
17207-73-7 [RN]
5-(2-Bromovinyl)benzo[d][1,3]dioxole

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

Density: 1.6±0.1 g/cm3
Boiling Point: 298.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 142.0±14.2 °C
Index of Refraction: 1.666
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.46
ACD/KOC (pH 5.5): 956.69
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.46
ACD/KOC (pH 7.4): 956.69
Polar Surface Area: 18 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 138.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00321  (Modified Grain method)
    Subcooled liquid VP: 0.00811 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):  862.8
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5516.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -2.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1014
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1870
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1930
 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 (0.00811 mm Hg)
  Log Koa (Koawin est  ): 3.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-006 
       Octanol/air (Koa) model:  2.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  1.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5873 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.663400 E-17 cm3/molecule-sec
      Half-Life =     0.246 Days (at 7E11 mol/cm3)
      Half-Life =      5.898 Hrs
   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    :  10.33
      Log Koc:  1.014 

 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 = 0.709 (BCF = 5.123)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000178 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.494  hours
    Half-Life from Model Lake :      197.2  hours   (8.216 days)

 Removal In Wastewater Treatment:
    Total removal:               9.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                7.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.26            1.02         1000       
   Water     37.5            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 371 hr




                    

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