ChemSpider 2D Image | WL3840000 | C8H7Br

WL3840000

  • Molecular FormulaC8H7Br
  • Average mass183.045 Da
  • Monoisotopic mass181.973099 Da
  • ChemSpider ID60192

More details:






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

(1-Bromoethenyl)benzene
(1-Bromovinyl)benzene [ACD/IUPAC Name]
(1-Bromovinyl)benzène [French] [ACD/IUPAC Name]
(1-Bromvinyl)benzol [German] [ACD/IUPAC Name]
202-702-4 [EINECS]
98-81-7 [RN]
Benzene, (1-bromoethenyl)- [ACD/Index Name]
Benzene, bromoethenyl-
Benzene,(1-bromoethenyl)-
MFCD00012229 [MDL number]
More...

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

LF0SJ1821N [DBID]
292273_ALDRICH [DBID]
BRN 2038866 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 212.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 98.3±17.8 °C
Index of Refraction: 1.574
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.00
ACD/KOC (pH 5.5): 1883.61
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 264.00
ACD/KOC (pH 7.4): 1883.61
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 131.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.234  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -44 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  82.75
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.811E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -1.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7423
   Biowin2 (Non-Linear Model)     :   0.0967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3178
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7892
 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):  28.8 Pa (0.216 mm Hg)
  Log Koa (Koawin est  ): 4.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  2.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-006 
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  1.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1972 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.446 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 6.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 1.832 (BCF = 67.92)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000551 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.818  hours
    Half-Life from Model Lake :      144.2  hours   (6.008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.12  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     8.06  percent
    Total to Air:               17.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.17            14.3         1000       
   Water     18.7            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.545           3.24e+003    0          
     Persistence Time: 388 hr




                    

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