ChemSpider 2D Image | Methyl 3-(4-bromophenyl)-2-propynoate | C10H7BrO2

Methyl 3-(4-bromophenyl)-2-propynoate

  • Molecular FormulaC10H7BrO2
  • Average mass239.065 Da
  • Monoisotopic mass237.962936 Da
  • ChemSpider ID721281

More details:

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

2-Propynoic acid, 3-(4-bromophenyl)-, methyl ester [ACD/Index Name]
3-(4-Bromophényl)-2-propynoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(4-bromophenyl)-2-propynoate [ACD/IUPAC Name]
Methyl 3-(4-bromophenyl)prop-2-ynoate
Methyl-3-(4-bromphenyl)propiolat [German] [ACD/IUPAC Name]
42122-27-0 [RN]
methyl 3-(4-bromophenyl)propiolate
MFCD03230765

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

AE-562/12222055 [DBID]
ZINC00345413 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 295.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.4±22.6 °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: 3.96
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.22
ACD/KOC (pH 5.5): 1616.51
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.22
ACD/KOC (pH 7.4): 1616.51
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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000821  (Modified Grain method)
    Subcooled liquid VP: 0.00318 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):  122.6
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.107E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -4.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6976
   Biowin2 (Non-Linear Model)     :   0.8824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5447
   Biowin6 (MITI Non-Linear Model):   0.5181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  0.424 Pa (0.00318 mm Hg)
  Log Koa (Koawin est  ): 7.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-006 
       Octanol/air (Koa) model:  3.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000256 
       Mackay model           :  0.000566 
       Octanol/air (Koa) model:  0.000283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3097 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.450 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.4
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.063E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.545  days   
  Kb Half-Life at pH 7:      75.454  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.415 (BCF = 25.99)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      950.5  hours   (39.6 days)
    Half-Life from Model Lake :  1.05E+004  hours   (437.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.789           24.1         1000       
   Water     20.4            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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