ChemSpider 2D Image | 1-Bromo-2-[(1Z)-1-buten-3-yn-1-yl]benzene | C10H7Br

1-Bromo-2-[(1Z)-1-buten-3-yn-1-yl]benzene

  • Molecular FormulaC10H7Br
  • Average mass207.067 Da
  • Monoisotopic mass205.973099 Da
  • ChemSpider ID9496668

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Brom-2-[(1Z)-1-buten-3-in-1-yl]benzol [German] [ACD/IUPAC Name]
1-Bromo-2-[(1Z)-1-buten-3-yn-1-yl]benzene [ACD/IUPAC Name]
1-Bromo-2-[(1Z)-1-butén-3-yn-1-yl]benzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-2-[(1Z)-1-buten-3-yn-1-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 256.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 110.4±17.0 °C
Index of Refraction: 1.631
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 387.15
ACD/KOC (pH 5.5): 2477.48
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 387.15
ACD/KOC (pH 7.4): 2477.48
Polar Surface Area: 0 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 146.9±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0129  (Modified Grain method)
    Subcooled liquid VP: 0.0228 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):  18.18
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -1.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5386
   Biowin2 (Non-Linear Model)     :   0.1666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3081
   Biowin6 (MITI Non-Linear Model):   0.1958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3073
 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):  3.04 Pa (0.0228 mm Hg)
  Log Koa (Koawin est  ): 5.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-007 
       Octanol/air (Koa) model:  1.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-005 
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4240 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.3040 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.421 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.053000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.088 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.078 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2912
      Log Koc:  3.464 

 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 = 2.316 (BCF = 207.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000345 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.91  hours
    Half-Life from Model Lake :      163.3  hours   (6.805 days)

 Removal In Wastewater Treatment:
    Total removal:              35.22  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    24.86  percent
    Total to Air:               10.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.207           2.84         1000       
   Water     10.9            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 947 hr

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