ChemSpider 2D Image | Ethyl 4-ethynylbenzoate | C11H10O2

Ethyl 4-ethynylbenzoate

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID11504491

More details:

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

10602-03-6 [RN]
4-Éthynylbenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-ethynyl-, ethyl ester [ACD/Index Name]
Ethyl 4-ethynylbenzoate [ACD/IUPAC Name]
Ethyl-4-ethinylbenzoat [German] [ACD/IUPAC Name]
[10602-03-6] [RN]
1060816-03-6 [RN]
2-Cyclopropyl- 4-oxazolecarboxylic acid ethyl ester
4-ETHYNYL BENZOIC ACID ETHYL ESTER
4-Ethynyl Benzoic Acid Ethylester
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 257.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 101.0±20.0 °C
    Index of Refraction: 1.531
    Molar Refractivity: 49.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.84
    ACD/KOC (pH 5.5): 778.61
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.84
    ACD/KOC (pH 7.4): 778.61
    Polar Surface Area: 26 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 160.2±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00964  (Modified Grain method)
    Subcooled liquid VP: 0.0175 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):  363.4
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.080E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8254  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6203
   Biowin6 (MITI Non-Linear Model):   0.7052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.33 Pa (0.0175 mm Hg)
  Log Koa (Koawin est  ): 5.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  2.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  1.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9717 E-12 cm3/molecule-sec
      Half-Life =     1.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.306 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): 7.46E-005 (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 :  1.148E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.869  days   
  Kb Half-Life at pH 7:       1.913  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.291 (BCF = 19.56)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      77.86  hours   (3.244 days)
    Half-Life from Model Lake :        960  hours   (40 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.26  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            27.6         1000       
   Water     26.3            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.212           3.24e+003    0          
     Persistence Time: 450 hr

    Click to predict properties on the Chemicalize site


    Advertisement