ChemSpider 2D Image | Methyl 4-(bromoethynyl)benzoate | C10H7BrO2

Methyl 4-(bromoethynyl)benzoate

  • Molecular FormulaC10H7BrO2
  • Average mass239.065 Da
  • Monoisotopic mass237.962936 Da
  • ChemSpider ID9141805

More details:

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

225928-10-9 [RN]
4-(Bromoéthynyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-bromoethynyl)-, methyl ester [ACD/Index Name]
methyl 4-(2-bromoethynyl)benzoate
Methyl 4-(bromoethynyl)benzoate [ACD/IUPAC Name]
Methyl-4-(bromethinyl)benzoat [German] [ACD/IUPAC Name]
(4-methoxycarbonylphenyl)ethynyl bromide
[225928-10-9] [RN]
AGN-PC-0NDMYJ
AKOS015916925
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 303.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 137.3±28.4 °C
    Index of Refraction: 1.595
    Molar Refractivity: 52.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 217.77
    ACD/KOC (pH 5.5): 1641.12
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 217.77
    ACD/KOC (pH 7.4): 1641.12
    Polar Surface Area: 26 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 52.0±5.0 dyne/cm
    Molar Volume: 155.6±5.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000467  (Modified Grain method)
    Subcooled liquid VP: 0.00198 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):  201.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.301E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -4.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7617
   Biowin2 (Non-Linear Model)     :   0.3209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7672  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4747
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9057
 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):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 6.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  7.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  6.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5457 E-12 cm3/molecule-sec
      Half-Life =     1.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005040 E-17 cm3/molecule-sec
      Half-Life =   227.381 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.5
      Log Koc:  2.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.142E-002  L/mol-sec
  Kb Half-Life at pH 8:     112.327  days   
  Kb Half-Life at pH 7:       3.075  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.221 (BCF = 16.63)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      374.1  hours   (15.59 days)
    Half-Life from Model Lake :       4211  hours   (175.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.31            33.8         1000       
   Water     26.8            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.183           3.24e+003    0          
     Persistence Time: 461 hr

    Click to predict properties on the Chemicalize site


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