ChemSpider 2D Image | 1-[2,2-Bis(4-methoxyphenyl)vinyl]-2-bromobenzene | C22H19BrO2

1-[2,2-Bis(4-methoxyphenyl)vinyl]-2-bromobenzene

  • Molecular FormulaC22H19BrO2
  • Average mass395.289 Da
  • Monoisotopic mass394.056824 Da
  • ChemSpider ID252056

More details:

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

1-[2,2-Bis(4-methoxyphenyl)vinyl]-2-brombenzol [German] [ACD/IUPAC Name]
1-[2,2-Bis(4-methoxyphenyl)vinyl]-2-bromobenzene [ACD/IUPAC Name]
1-[2,2-Bis(4-méthoxyphényl)vinyl]-2-bromobenzène [French] [ACD/IUPAC Name]
Benzene, 1-[2,2-bis(4-methoxyphenyl)ethenyl]-2-bromo- [ACD/Index Name]

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

NSC143603 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 194.2±22.8 °C
Index of Refraction: 1.629
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55507.16
ACD/KOC (pH 5.5): 86613.74
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55507.16
ACD/KOC (pH 7.4): 86613.74
Polar Surface Area: 18 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 303.3±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 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):  0.008548
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.677E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -6.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7128
   Biowin2 (Non-Linear Model)     :   0.5533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0734  (months      )
   Biowin4 (Primary Survey Model) :   3.2781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1990
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1857
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  2.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1475 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.728E+005
      Log Koc:  5.828 

 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 = 4.334 (BCF = 2.158e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+005  hours   (6283 days)
    Half-Life from Model Lake : 1.645E+006  hours   (6.855E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.000948        0.087        1000       
   Water     1.91            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.35e+003 hr

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