ChemSpider 2D Image | 2-Propyn-1-yl propiolate | C6H4O2

2-Propyn-1-yl propiolate

  • Molecular FormulaC6H4O2
  • Average mass108.095 Da
  • Monoisotopic mass108.021126 Da
  • ChemSpider ID172729

More details:






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

2-Propin-1-ylpropiolat [German] [ACD/IUPAC Name]
2-Propyn-1-yl propiolate [ACD/IUPAC Name]
2-Propynoic acid, 2-propyn-1-yl ester [ACD/Index Name]
2-Propynoic acid, 2-propynyl ester (9CI)
Propiolate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
2-Propynyl propiolate
4383-39-5 [RN]
Acetylenecarboxylic acid, 2-propynyl ester
PROP-2-YN-1-YL PROP-2-YNOATE
prop-2-ynyl prop-2-ynoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4242278 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 160.9±23.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 57.9±10.6 °C
Index of Refraction: 1.465
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.76
ACD/KOC (pH 5.5): 89.84
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 7.4): 89.84
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 98.6±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.08e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15490 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8703
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7837
   Biowin6 (MITI Non-Linear Model):   0.9073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0339
 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):  719 Pa (5.39 mm Hg)
  Log Koa (Koawin est  ): 3.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-009 
       Octanol/air (Koa) model:  1.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-007 
       Mackay model           :  3.34E-007 
       Octanol/air (Koa) model:  9.04E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9444 E-12 cm3/molecule-sec
      Half-Life =     0.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.728 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.005E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.408  hours  
  Kb Half-Life at pH 7:       2.670  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.49  hours   (2.437 days)
    Half-Life from Model Lake :      725.2  hours   (30.22 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.98            23.3         1000       
   Water     46.8            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 329 hr




                    

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