ChemSpider 2D Image | Tetrahydrofurfuryl methacrylate | C9H14O3

Tetrahydrofurfuryl methacrylate

  • Molecular FormulaC9H14O3
  • Average mass170.206 Da
  • Monoisotopic mass170.094299 Da
  • ChemSpider ID16235

More details:






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

Tetrahydrofurfuryl methacrylate
120GN9C472
219-529-5 [EINECS]
2455-24-5 [RN]
2-Propenoic acid, 2-methyl-, (tetrahydro-2-furanyl)methyl ester [ACD/Index Name]
Méthacrylate de tétrahydro-2-furanylméthyle [French] [ACD/IUPAC Name]
Methacrylic acid, tetrahydrofurfuryl ester (8CI)
MFCD00014515 [MDL number]
Tetrahydro-2-furanylmethyl methacrylate [ACD/IUPAC Name]
Tetrahydro-2-furanylmethylmethacrylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

409456_ALDRICH [DBID]
AI3-08497 [DBID]
HSDB 5461 [DBID]
NSC 32634 [DBID]
NSC32634 [DBID]
PubChem Substance ID 2486564 [DBID]
SR 203 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 265.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 105.6±14.4 °C
Index of Refraction: 1.453
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.17
ACD/KOC (pH 5.5): 142.58
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.17
ACD/KOC (pH 7.4): 142.58
Polar Surface Area: 36 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 165.2±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  59-62 @ 0.6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1792
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-007  atm-m3/mole
   Group Method:   2.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -5.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4933
   Biowin2 (Non-Linear Model)     :   0.7759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9546  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8214  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6848
   Biowin6 (MITI Non-Linear Model):   0.7383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2295
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 6.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  1.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  0.000138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3852 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.259 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.03
      Log Koc:  1.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.000E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.138  years  
  Kb Half-Life at pH 7:      31.376  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.684 (BCF = 4.827)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3473  hours   (144.7 days)
    Half-Life from Model Lake :   3.8E+004  hours   (1583 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.52            5.13         1000       
   Water     33.3            360          1000       
   Soil      66              720          1000       
   Sediment  0.0971          3.24e+003    0          
     Persistence Time: 423 hr




                    

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