ChemSpider 2D Image | 3-(Allyloxy)-2-bromo-1-propene | C6H9BrO

3-(Allyloxy)-2-bromo-1-propene

  • Molecular FormulaC6H9BrO
  • Average mass177.039 Da
  • Monoisotopic mass175.983673 Da
  • ChemSpider ID9564621

More details:

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

1-Propene, 2-bromo-3-(2-propen-1-yloxy)- [ACD/Index Name]
3-(Allyloxy)-2-brom-1-propen [German] [ACD/IUPAC Name]
3-(Allyloxy)-2-bromo-1-propene [ACD/IUPAC Name]
3-(Allyloxy)-2-bromo-1-propène [French] [ACD/IUPAC Name]
1-PROPENE, 2-BROMO-3-(2-PROPENYLOXY)-
2-bromo-2-propen-1-yl 2-propen-1-yl ether
2-Bromo-3-(prop-2-en-1-yloxy)prop-1-ene
2-bromo-3-prop-2-enoxyprop-1-ene
87279-92-3 [RN]
MFCD00995639

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

Density: 1.3±0.1 g/cm3
Boiling Point: 165.9±20.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 64.0±22.9 °C
Index of Refraction: 1.475
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.44
ACD/KOC (pH 5.5): 600.35
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.44
ACD/KOC (pH 7.4): 600.35
Polar Surface Area: 9 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 137.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  827
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3901.5 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 :   2.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.648E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -1.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2697
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8282  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4134
   Biowin6 (MITI Non-Linear Model):   0.0956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6223
 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):  373 Pa (2.8 mm Hg)
  Log Koa (Koawin est  ): 4.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-009 
       Octanol/air (Koa) model:  2.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-007 
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  2.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0588 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.359250 E-17 cm3/molecule-sec
      Half-Life =     0.843 Days (at 7E11 mol/cm3)
      Half-Life =     20.235 Hrs
   Fraction sorbed to airborne particulates (phi): 4.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.11
      Log Koc:  1.364 

 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 = 0.957 (BCF = 9.057)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000296 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.99  hours
    Half-Life from Model Lake :      155.1  hours   (6.462 days)

 Removal In Wastewater Treatment:
    Total removal:              14.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:               12.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            4.03         1000       
   Water     31.4            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 267 hr

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