ChemSpider 2D Image | 4,4-Difluororetinoic acid | C20H26F2O2

4,4-Difluororetinoic acid

  • Molecular FormulaC20H26F2O2
  • Average mass336.416 Da
  • Monoisotopic mass336.190094 Da
  • ChemSpider ID4518423
  • Double-bond stereo - Double-bond stereo


More details:






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

4,4-Difluororetinoic acid [ACD/IUPAC Name]
4,4-Difluororétinoïque acide [French] [ACD/IUPAC Name]
Retinoic acid, 4,4-difluoro- [ACD/Index Name]
(2E,4E,6E,8E)-9-(3,3-DIFLUORO-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENOIC ACID
4,4-Difluororetinoic acid (all-trans)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.5±6.0 kJ/mol
Flash Point: 230.0±28.7 °C
Index of Refraction: 1.513
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 1469.13
ACD/KOC (pH 5.5): 3715.69
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 23.35
ACD/KOC (pH 7.4): 59.07
Polar Surface Area: 37 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 35.7±5.0 dyne/cm
Molar Volume: 310.0±5.0 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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-007  (Modified Grain method)
    Subcooled liquid VP: 6.44E-006 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):  0.005682
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.680E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -2.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2922
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7246
 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):  0.000859 Pa (6.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  0.00681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.7840 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.072 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.667500 E-17 cm3/molecule-sec
      Half-Life =     0.098 Days (at 7E11 mol/cm3)
      Half-Life =      2.357 Hrs
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.973E+004
      Log Koc:  4.697 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.43  hours   (1.268 days)
    Half-Life from Model Lake :      485.8  hours   (20.24 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00899         0.58         1000       
   Water     1.96            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr




                    

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