ChemSpider 2D Image | Florfenicol | C12H14Cl2FNO4S

Florfenicol

  • Molecular FormulaC12H14Cl2FNO4S
  • Average mass358.213 Da
  • Monoisotopic mass357.000458 Da
  • ChemSpider ID102776

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

[R-(R*,S*)]-2,2-Dichloro-N-[1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide
2,2-Dichlor-N-{(1R,2S)-3-fluor-1-hydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}acetamid [German] [ACD/IUPAC Name]
2,2-Dichloro-N-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]-2-propanyl}acetamide [ACD/IUPAC Name]
2,2-Dichloro-N-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(méthylsulfonyl)phényl]-2-propanyl}acétamide [French] [ACD/IUPAC Name]
2,2-Dichloro-N-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]propan-2-yl}acetamide
73231-34-2 [RN]
9J97307Y1H
Acetamide, 2,2-dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]- [ACD/Index Name]
Aquafen
D-(threo)-1-p-Methylsulfonylphenyl-2-amino-3-fluoro-1-propanol
More...

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

5777 [DBID]
Sch-25298 [DBID]
Prestwick0_000955 [DBID]
Prestwick1_000955 [DBID]
Sch 25298 [DBID]
SPBio_003099 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Antibiotic TargetMol T0454, T0454L

    • Chemical Class:

      A carboxamide that is the <element>N</element>-dichloroacetyl derivative of (1<stereo>R</stereo>,2<stereo>S</stereo>)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. ChEBI CHEBI:87185
      A carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary ; antibiotic that is used for treatment of bovine res piratory disease and foot rot; also used in aquaculture. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87185
      A carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respi ratory disease and foot rot; also used in aquaculture. ChEBI CHEBI:87185

    • Bio Activity:

      Florfenicol, a commonly used veterinary antibiotic, is currently indicated for the treatment of bovine respiratory disease, and also used in aquaculture for the control of enteric septicemia in catfis h. MedChem Express http://www.medchemexpress.com/Cefixime.html
      Florfenicol, a commonly used veterinary antibiotic, is currently indicated for the treatment of bovine respiratory disease, and also used in aquaculture for the control of enteric septicemia in catfish. MedChem Express HY-B1374
      Microbiology & Virology TargetMol T0454, T0454L
      Others MedChem Express HY-B1374
      Others TargetMol T0454, T0454L

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

Density: 1.5±0.1 g/cm3
Boiling Point: 617.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 327.3±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 39.17
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 39.14
Polar Surface Area: 92 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 246.7±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.42E-010 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):  5936
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2357e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -15.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.1219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1670  (months      )
   Biowin4 (Primary Survey Model) :   3.4646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3623
 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):  1.89E-008 Pa (1.42E-010 mm Hg)
  Log Koa (Koawin est  ): 15.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  158 
       Octanol/air (Koa) model:  750 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8275 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.2
      Log Koc:  2.312 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+014  hours   (6.325E+012 days)
    Half-Life from Model Lake : 1.656E+015  hours   (6.9E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.41e-007       15.3         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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