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Search term: MF = 'C_{6}H_{7}BrO'
ChemSpider 2D Image | 2-Bromo-3-(2-propyn-1-yloxy)-1-propene | C6H7BrO

2-Bromo-3-(2-propyn-1-yloxy)-1-propene

  • Molecular FormulaC6H7BrO
  • Average mass175.023 Da
  • Monoisotopic mass173.968018 Da
  • ChemSpider ID9438807

More details:

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

1-Propene, 2-bromo-3-(2-propyn-1-yloxy)- [ACD/Index Name]
2-Brom-3-(2-propin-1-yloxy)-1-propen [German] [ACD/IUPAC Name]
2-Bromo-3-(2-propyn-1-yloxy)-1-propene [ACD/IUPAC Name]
2-Bromo-3-(2-propyn-1-yloxy)-1-propène [French] [ACD/IUPAC Name]
1-PROPENE, 2-BROMO-3-(2-PROPYNYLOXY)-
90262-29-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 187.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 73.2±22.9 °C
Index of Refraction: 1.496
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.31
ACD/KOC (pH 5.5): 455.32
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.31
ACD/KOC (pH 7.4): 455.32
Polar Surface Area: 9 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 125.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2949
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7309.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -2.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2707
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4009
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8428
 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):  247 Pa (1.85 mm Hg)
  Log Koa (Koawin est  ): 4.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-008 
       Octanol/air (Koa) model:  4.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-007 
       Mackay model           :  9.73E-007 
       Octanol/air (Koa) model:  3.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7588 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.041 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162250 E-17 cm3/molecule-sec
      Half-Life =     7.063 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.06E-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 = 0.468 (BCF = 2.937)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.09  hours
    Half-Life from Model Lake :      297.4  hours   (12.39 days)

 Removal In Wastewater Treatment:
    Total removal:               4.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                2.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            7.72         1000       
   Water     38.7            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.093           3.24e+003    0          
     Persistence Time: 317 hr

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