ChemSpider 2D Image | 3-(2-Furyl)acrylic acid | C7H6O3

3-(2-Furyl)acrylic acid

  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID10416

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

2-Propenoic acid, 3-(2-furanyl)- [ACD/Index Name]
3-(2-Furyl)acrylic acid [ACD/IUPAC Name]
3-(2-Furyl)acrylsäure [German] [ACD/IUPAC Name]
3-(furan-2-yl)prop-2-enoic acid
Acide 3-(2-furyl)acrylique [French] [ACD/IUPAC Name]
trans-β-2-Furylacrylic acid
15690-24-1 [RN]
208-718-8 [EINECS]
2-Furalacetic acid
2-Furanacrylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00003257 [DBID]
NSC32626 [DBID]
NSC4671 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 286.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 106.8±20.4 °C
Index of Refraction: 1.582
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.02
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 107.8±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00105  (Modified Grain method)
    MP  (exp database):  143 deg C
    Subcooled liquid VP: 0.0164 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):  1.246e+004
       log Kow used: 1.44 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8793.2 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.8443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2585  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5194
   Biowin6 (MITI Non-Linear Model):   0.5225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5895
 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):  2.19 Pa (0.0164 mm Hg)
  Log Koa (Koawin est  ): 7.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3363 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.9963 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.104 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): 7.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.334E+004  hours   (2223 days)
    Half-Life from Model Lake :  5.82E+005  hours   (2.425E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           3.77         1000       
   Water     31.2            208          1000       
   Soil      68.5            416          1000       
   Sediment  0.0671          1.87e+003    0          
     Persistence Time: 334 hr




                    

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