ChemSpider 2D Image | 2-Bromo-1-methoxy-4-[(E)-2-(4-methoxyphenyl)vinyl]benzene | C16H15BrO2

2-Bromo-1-methoxy-4-[(E)-2-(4-methoxyphenyl)vinyl]benzene

  • Molecular FormulaC16H15BrO2
  • Average mass319.193 Da
  • Monoisotopic mass318.025543 Da
  • ChemSpider ID555343

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Brom-1-methoxy-4-[(E)-2-(4-methoxyphenyl)vinyl]benzol [German] [ACD/IUPAC Name]
2-Bromo-1-methoxy-4-[(E)-2-(4-methoxyphenyl)vinyl]benzene [ACD/IUPAC Name]
2-Bromo-1-méthoxy-4-[(E)-2-(4-méthoxyphényl)vinyl]benzène [French] [ACD/IUPAC Name]
Benzene, 2-bromo-1-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 191.2±20.9 °C
Index of Refraction: 1.634
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4061.64
ACD/KOC (pH 5.5): 13326.07
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4061.64
ACD/KOC (pH 7.4): 13326.07
Polar Surface Area: 18 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 236.8±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 3.26E-005 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):  0.1638
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14472 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-007  atm-m3/mole
   Group Method:   1.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.256E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7491
   Biowin2 (Non-Linear Model)     :   0.7850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2415  (months      )
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3905
   Biowin6 (MITI Non-Linear Model):   0.1673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2179
 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):  0.00435 Pa (3.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00069 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  0.513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0709 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.6709 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.527 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.400 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.745E+004
      Log Koc:  4.242 

 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 = 3.594 (BCF = 3922)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      79.89  hours   (3.329 days)
    Half-Life from Model Lake :       1021  hours   (42.55 days)

 Removal In Wastewater Treatment:
    Total removal:              89.22  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.43  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0211          1.27         1000       
   Water     4.86            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  48.4            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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