ChemSpider 2D Image | broparestrol | C22H19Br

broparestrol

  • Molecular FormulaC22H19Br
  • Average mass363.290 Da
  • Monoisotopic mass362.067017 Da
  • ChemSpider ID2297663
  • Double-bond stereo - Double-bond stereo


More details:






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

(E,Z)-1-Brom-2-(4-ethylphenyl)-1,2-diphenylethylen
1-(2-Bromo-1,2-diphenylethenyl)-4-ethylbenzene
1-[(E)-2-Brom-1,2-diphenylvinyl]-4-ethylbenzol [German] [ACD/IUPAC Name]
1-[(E)-2-Bromo-1,2-diphenylvinyl]-4-ethylbenzene [ACD/IUPAC Name]
1-[(E)-2-Bromo-1,2-diphénylvinyl]-4-éthylbenzène [French] [ACD/IUPAC Name]
1-Bromo-2-(4-ethylphenyl)-1,2-diphenylethene
1-Bromo-2-(p-ethylphenyl)-1,2-diphenylethylene
207-537-1 [EINECS]
2-Brom-1-(4-ethylphenyl)-1,2-diphenylethylen
479-68-5 [RN]
More...

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

LN 107 [DBID]
LN 1643 [DBID]
LN 2299 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 428.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 231.8±19.2 °C
Index of Refraction: 1.630
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 90804.62
ACD/KOC (pH 5.5): 123195.07
ACD/LogD (pH 7.4): 6.83
ACD/BCF (pH 7.4): 90804.62
ACD/KOC (pH 7.4): 123195.07
Polar Surface Area: 0 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 288.4±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.006364
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032789 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 :   1.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.838E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -4.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.0818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2122
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0941
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.0308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9227 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.385 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): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.242E+006
      Log Koc:  6.628 

 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 = 4.627 (BCF = 4.233e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      690.8  hours   (28.78 days)
    Half-Life from Model Lake :       7696  hours   (320.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00931         0.593        1000       
   Water     2.2             900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form