ChemSpider 2D Image | 2,2,3,3-Tetrafluoropropyl (2E)-3-(2-furyl)acrylate | C10H8F4O3

2,2,3,3-Tetrafluoropropyl (2E)-3-(2-furyl)acrylate

  • Molecular FormulaC10H8F4O3
  • Average mass252.162 Da
  • Monoisotopic mass252.040955 Da
  • ChemSpider ID1884715

  • 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 2,2,3,3-tétrafluoropropyle [French] [ACD/IUPAC Name]
2,2,3,3-Tetrafluoropropyl (2E)-3-(2-furyl)acrylate [ACD/IUPAC Name]
2,2,3,3-Tetrafluorpropyl-(2E)-3-(2-furyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-furanyl)-, 2,2,3,3-tetrafluoropropyl ester, (2E)- [ACD/Index Name]

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

ZINC03411532 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 263.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 112.9±25.9 °C
Index of Refraction: 1.451
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.83
ACD/KOC (pH 5.5): 627.39
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.83
ACD/KOC (pH 7.4): 627.39
Polar Surface Area: 39 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 188.4±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.116  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.11
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.004E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6177
   Biowin2 (Non-Linear Model)     :   0.8562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4786
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1005
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.4 Pa (0.108 mm Hg)
  Log Koa (Koawin est  ): 5.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  5.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-006 
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  4.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8435 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.5035 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.121 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): 1.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3337
      Log Koc:  3.523 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.747E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.861  years  
  Kb Half-Life at pH 7:      58.613  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.604 (BCF = 40.15)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.776  hours
    Half-Life from Model Lake :      239.8  hours   (9.992 days)

 Removal In Wastewater Treatment:
    Total removal:              10.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.31  percent
    Total to Air:                5.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           3.79         1000       
   Water     15.9            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.354           8.1e+003     0          
     Persistence Time: 864 hr

Click to predict properties on the Chemicalize site


Advertisement