ChemSpider 2D Image | Methyl 2-furanacrylate | C8H8O3

Methyl 2-furanacrylate

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID4511400
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2-Furyl)acrylate de méthyle [French] [ACD/IUPAC Name]
2-Furanacrylic acid, methyl ester
2-Propenoic acid, 3-(2-furanyl)-, methyl ester [ACD/Index Name]
2-Propenoic acid, 3-(2-furanyl)-, methyl ester, (2E)- [ACD/Index Name]
623-18-7 [RN]
Methyl (2E)-3-(2-furyl)acrylate [ACD/IUPAC Name]
Methyl 2-furanacrylate
Methyl 3-(2-furanyl)-2-propenoate
Methyl 3-(2-furanyl)propenoate
METHYL B-(2-FURYL)ACRYLATE
More...

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

AI3-03301 [DBID]
NSC35564 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 217.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 85.5±20.4 °C
Index of Refraction: 1.525
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.69
ACD/KOC (pH 5.5): 283.09
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.69
ACD/KOC (pH 7.4): 283.09
Polar Surface Area: 39 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 133.2±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.251  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2489
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5970.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -3.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6407
   Biowin6 (MITI Non-Linear Model):   0.7342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4950
 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):  30.7 Pa (0.23 mm Hg)
  Log Koa (Koawin est  ): 5.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-008 
       Octanol/air (Koa) model:  7.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-006 
       Mackay model           :  7.83E-006 
       Octanol/air (Koa) model:  6.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0339 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.6939 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.212 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.831  years  
  Kb Half-Life at pH 7:      18.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.630 (BCF = 4.261)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      176.1  hours   (7.338 days)
    Half-Life from Model Lake :       2025  hours   (84.37 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.475           3.78         1000       
   Water     35.5            360          1000       
   Soil      64              720          1000       
   Sediment  0.0976          3.24e+003    0          
     Persistence Time: 389 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.251  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2489
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5970.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -3.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6407
   Biowin6 (MITI Non-Linear Model):   0.7342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4950
 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):  30.7 Pa (0.23 mm Hg)
  Log Koa (Koawin est  ): 5.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-008 
       Octanol/air (Koa) model:  7.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-006 
       Mackay model           :  7.83E-006 
       Octanol/air (Koa) model:  6.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0339 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.6939 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.212 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.831  years  
  Kb Half-Life at pH 7:      18.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.630 (BCF = 4.261)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      176.1  hours   (7.338 days)
    Half-Life from Model Lake :       2025  hours   (84.37 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.475           3.78         1000       
   Water     35.5            360          1000       
   Soil      64              720          1000       
   Sediment  0.0976          3.24e+003    0          
     Persistence Time: 389 hr




                    

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