ChemSpider 2D Image | MRW5MKO6LZ | C20H15Br

MRW5MKO6LZ

  • Molecular FormulaC20H15Br
  • Average mass335.237 Da
  • Monoisotopic mass334.035706 Da
  • ChemSpider ID14615

More details:






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

1,1',1''-(2-Brom-1,1,2-ethentriyl)tribenzol [German] [ACD/IUPAC Name]
1,1',1''-(2-Bromethen-1,1,2-triyl)tribenzol
1,1',1''-(2-Bromo-1,1,2-ethenetriyl)tribenzene [ACD/IUPAC Name]
1,1',1''-(2-Bromo-1,1,2-éthènetriyl)tribenzène [French] [ACD/IUPAC Name]
1,1',1''-(2-bromoethene-1,1,2-triyl)tribenzene
1607-57-4 [RN]
216-531-8 [EINECS]
Benzene, 1,1',1''- (1-bromo-1-ethenyl-2-ylidene)tris-
Benzene, 1,1',1''-(2-bromo-2-ethenyl-1-ylidene)tris- [ACD/Index Name]
Bromotriphenylethene
More...

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

A3977/0169431 [DBID]
BRN 2052962 [DBID]
NSC 38797 [DBID]
NSC38797 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 213.6±18.4 °C
Index of Refraction: 1.648
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21866.22
ACD/KOC (pH 5.5): 44462.71
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21866.22
ACD/KOC (pH 7.4): 44462.71
Polar Surface Area: 0 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 255.6±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-007  (Modified Grain method)
    Subcooled liquid VP: 4.04E-006 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):  0.07242
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03493 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 :   1.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -4.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9260
   Biowin2 (Non-Linear Model)     :   0.3105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0652
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4183
 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):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 10.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  0.00414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0995 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    42.335999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.980 Min
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.356E+006
      Log Koc:  6.132 

 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 = 3.827 (BCF = 6715)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      976.4  hours   (40.68 days)
    Half-Life from Model Lake : 1.081E+004  hours   (450.2 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0123          0.598        1000       
   Water     4.68            900          1000       
   Soil      37.6            1.8e+003     1000       
   Sediment  57.7            8.1e+003     0          
     Persistence Time: 2.32e+003 hr




                    

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