ChemSpider 2D Image | (1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid | C7H9FO5

(1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid

  • Molecular FormulaC7H9FO5
  • Average mass192.142 Da
  • Monoisotopic mass192.043396 Da
  • ChemSpider ID395633

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4S,5R)-3-Fluor-1,4,5-trihydroxy-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 3-fluoro-1,4,5-trihydroxy-, (1R,4S,5R)- [ACD/Index Name]
Acide (1R,4S,5R)-3-fluoro-1,4,5-trihydroxy-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
2-ANHYDRO-3-FLUORO-QUINIC ACID
486430-83-5 [RN]
CHEMBL365468
FA3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL365468/

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

AIDS335237 [DBID]
AIDS-335237 [DBID]
DXA [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 440.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 220.0±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 38.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -3.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 80.0±5.0 dyne/cm
Molar Volume: 113.4±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.08E-007 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):  1e+006
       log Kow used: -1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -7.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8623
   Biowin2 (Non-Linear Model)     :   0.8078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2470  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0615  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7797
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8395
 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):  6.77E-005 Pa (5.08E-007 mm Hg)
  Log Koa (Koawin est  ): 6.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  3.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  2.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1788 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.455000 E-17 cm3/molecule-sec
      Half-Life =     2.519 Days (at 7E11 mol/cm3)
      Half-Life =     60.448 Hrs
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+006  hours   (9.662E+004 days)
    Half-Life from Model Lake :  2.53E+007  hours   (1.054E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0225          5.53         1000       
   Water     39.3            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 567 hr

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