ChemSpider 2D Image | 1-Bromo-4-isopropenylbenzene | C9H9Br

1-Bromo-4-isopropenylbenzene

  • Molecular FormulaC9H9Br
  • Average mass197.072 Da
  • Monoisotopic mass195.988754 Da
  • ChemSpider ID2849665

More details:

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

1-Brom-4-isopropenylbenzol [German] [ACD/IUPAC Name]
1-BROMO-4-(PROP-1-EN-2-YL)BENZENE
1-Bromo-4-isopropenylbenzene [ACD/IUPAC Name]
1-Bromo-4-isopropénylbenzène [French] [ACD/IUPAC Name]
6888-79-5 [RN]
Benzene, 1-bromo-4-(1-methylethenyl)- [ACD/Index Name]
1-Bromo-4-(1-propen-2-yl)benzene
4-bromo-1-(1-methylvinyl)benzene
CS-12809
MFCD01035657
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 227.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.5±3.0 kJ/mol
    Flash Point: 92.8±13.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 48.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 529.58
    ACD/KOC (pH 5.5): 3100.21
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 529.58
    ACD/KOC (pH 7.4): 3100.21
    Polar Surface Area: 0 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 151.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.158  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.039
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -1.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.1873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3383
   Biowin6 (MITI Non-Linear Model):   0.2489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2277
 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):  19.5 Pa (0.146 mm Hg)
  Log Koa (Koawin est  ): 5.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  7.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-006 
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  5.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6900 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.436 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 8.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 2.636 (BCF = 432.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.908  hours
    Half-Life from Model Lake :      138.5  hours   (5.772 days)

 Removal In Wastewater Treatment:
    Total removal:              64.08  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    40.22  percent
    Total to Air:               23.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           1.43         1000       
   Water     9.11            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  4.63            8.1e+003     0          
     Persistence Time: 921 hr

    Click to predict properties on the Chemicalize site


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