ChemSpider 2D Image | Propargyl acrylate | C6H6O2

Propargyl acrylate

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID74590

More details:

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

10477-47-1 [RN]
233-975-8 [EINECS]
2-Propenoic acid, 2-propyn-1-yl ester [ACD/Index Name]
2-Propenoic acid, 2-propynyl ester
2-Propin-1-yl-acrylat [German] [ACD/IUPAC Name]
2-Propyn-1-yl acrylate [ACD/IUPAC Name]
Acrylate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
Acrylic acid propargyl ester
MFCD00078451 [MDL number]
Prop-2-yn-1-yl acrylate
More...

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

543136_ALDRICH [DBID]
NSC 245495 [DBID]
NSC245495 [DBID]
ZINC01766085 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 129.1±23.0 °C at 760 mmHg
Vapour Pressure: 10.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 32.2±20.0 °C
Index of Refraction: 1.444
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.07
ACD/KOC (pH 5.5): 94.98
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.07
ACD/KOC (pH 7.4): 94.98
Polar Surface Area: 26 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 109.9±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.717e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8326.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.670E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7963
   Biowin6 (MITI Non-Linear Model):   0.9095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8134
 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):  1.12E+003 Pa (8.41 mm Hg)
  Log Koa (Koawin est  ): 4.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-009 
       Octanol/air (Koa) model:  2.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.66E-008 
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  2.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6994 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.252 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec
      Half-Life =     6.438 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.55E-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 :  9.363E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.568  days   
  Kb Half-Life at pH 7:      85.681  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.48  hours   (1.312 days)
    Half-Life from Model Lake :      431.5  hours   (17.98 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            13.3         1000       
   Water     44.6            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 322 hr

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