ChemSpider 2D Image | 2,2,3,3-Tetrafluoropropyl 4-hydroxybenzoate | C10H8F4O3

2,2,3,3-Tetrafluoropropyl 4-hydroxybenzoate

  • Molecular FormulaC10H8F4O3
  • Average mass252.162 Da
  • Monoisotopic mass252.040955 Da
  • ChemSpider ID769819

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

2,2,3,3-Tetrafluoropropyl 4-hydroxybenzoate [ACD/IUPAC Name]
2,2,3,3-Tetrafluorpropyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de 2,2,3,3-tétrafluoropropyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, 2,2,3,3-tetrafluoropropyl ester [ACD/Index Name]
238751-63-8 [RN]
4-Hydroxy-benzoic acid 2,2,3,3-tetrafluoro-propyl ester
AC1LH406
AKOS003607449
F0892-0001
HMS1652K07
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00452174 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 299.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 134.7±27.3 °C
    Index of Refraction: 1.462
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.40
    ACD/KOC (pH 5.5): 1197.46
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 110.39
    ACD/KOC (pH 7.4): 941.51
    Polar Surface Area: 47 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 181.0±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00215  (Modified Grain method)
    Subcooled liquid VP: 0.00464 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):  143.3
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-008  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -5.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.9366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5387
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2328
 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):  0.619 Pa (0.00464 mm Hg)
  Log Koa (Koawin est  ): 8.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-006 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  0.0087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9408 E-12 cm3/molecule-sec
      Half-Life =     0.978 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2992
      Log Koc:  3.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.988E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.046  years  
  Kb Half-Life at pH 7:     110.457  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.812 (BCF = 64.8)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.457E+005  hours   (2.69E+004 days)
    Half-Life from Model Lake : 7.044E+006  hours   (2.935E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0107          23.5         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.501           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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