ChemSpider 2D Image | 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl acrylate | C10H5F13O2

2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl acrylate

  • Molecular FormulaC10H5F13O2
  • Average mass404.125 Da
  • Monoisotopic mass404.008209 Da
  • ChemSpider ID10738

More details:

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

2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluorheptyl-acrylat [German] [ACD/IUPAC Name]
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 2-propenoate
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl acrylate [ACD/IUPAC Name]
2-Propenoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl ester [ACD/Index Name]
2-Propenoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl ester (9CI)
559-11-5 [RN]
Acrylate de 2,2,3,3,4,4,5,5,6,6,7,7,7-tridécafluoroheptyle [French] [ACD/IUPAC Name]
1,1-Dihydroperfluoroheptyl acrylate
1H,1H-Perfluoroheptyl acrylate
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl prop-2-enoate

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

BRN 1808592 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 182.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.8±3.0 kJ/mol
    Flash Point: 62.7±22.2 °C
    Index of Refraction: 1.317
    Molar Refractivity: 51.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6615.38
    ACD/KOC (pH 5.5): 18894.89
    ACD/LogD (pH 7.4): 5.33
    ACD/BCF (pH 7.4): 6615.38
    ACD/KOC (pH 7.4): 18894.89
    Polar Surface Area: 26 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 17.4±3.0 dyne/cm
    Molar Volume: 263.3±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) =  6.47
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  140.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -19.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.08  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.008695
           log Kow used: 6.47 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00048658 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.87E+000  atm-m3/mole
       Group Method:   1.51E+001  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.718E+002 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.47  (KowWin est)
      Log Kaw used:  2.199  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.271
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.7107
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   0.8727  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.4520  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4856
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8578
     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):  745 Pa (5.59 mm Hg)
      Log Koa (Koawin est  ): 4.271
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.03E-009 
           Octanol/air (Koa) model:  4.58E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.45E-007 
           Mackay model           :  3.22E-007 
           Octanol/air (Koa) model:  3.67E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.2319 E-12 cm3/molecule-sec
          Half-Life =     1.159 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    13.903 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 2.34E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.015E+005
          Log Koc:  5.006 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.070E-003  L/mol-sec
      Kb Half-Life at pH 8:       2.721  years  
      Kb Half-Life at pH 7:      27.214  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.278 (BCF = 1.897e+004)
           log Kow used: 6.47 (estimated)
     Volatilization from Water:
        Henry LC:  15.1 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      2.051  hours
        Half-Life from Model Lake :      190.9  hours   (7.956 days)
     Removal In Wastewater Treatment (recommended maximum 95%):
        Total removal:              99.93  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    59.74  percent
        Total to Air:               40.01  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.396           23.6         1000       
       Water     1.79            4.32e+003    1000       
       Soil      3.27            8.64e+003    1000       
       Sediment  94.5            3.89e+004    0          
         Persistence Time: 4.66e+003 hr

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