ChemSpider 2D Image | Floctafenine | C20H17F3N2O4

Floctafenine

  • Molecular FormulaC20H17F3N2O4
  • Average mass406.355 Da
  • Monoisotopic mass406.114044 Da
  • ChemSpider ID3243

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

2,3-Dihydroxypropyl 2-{[8-(trifluoromethyl)-4-quinolinyl]amino}benzoate [ACD/IUPAC Name]
2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate
2,3-Dihydroxypropyl-2-{[8-(trifluormethyl)-4-chinolinyl]amino}benzoat [German] [ACD/IUPAC Name]
2-[[8-(Trifluoromethyl)-4-quinolinyl]amino]benzoic Acid 2,3-Dihydroxypropyl Ester
2-{[8-(Trifluorométhyl)-4-quinoléinyl]amino}benzoate de 2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
23779-99-9 [RN]
245-881-4 [EINECS]
2936
4-[o-(2',3'-Dihydroxypropyloxycarbonyl)phenyl]amino-8-trifluoromethylquinoline
Benzoic acid, 2-[[8-(trifluoromethyl)-4-quinolinyl]amino]-, 2,3-dihydroxypropyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9YH7975LEF [DBID]
B19E9L3354 [DBID]
BRN 0457808 [DBID]
CCRIS 4693 [DBID]
D01267 [DBID]
R 4318 [DBID]
R-4318 [DBID]
RU 15750 [DBID]
Ru-15750 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29167]
    • Safety:

      20/21/22 Novochemy [NC-29167]
      20/21/36/37/39 Novochemy [NC-29167]
      GHS07; GHS09 Novochemy [NC-29167]
      H332; H403 Novochemy [NC-29167]
      IRRITANT Matrix Scientific 090662
      N02BG04 Wikidata Q5459971
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-29167]
      R22 Novochemy [NC-29167]
      Warning Novochemy [NC-29167]
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 592.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 311.9±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 114.37
ACD/KOC (pH 5.5): 964.82
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.91
ACD/KOC (pH 7.4): 1230.94
Polar Surface Area: 92 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 282.6±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    MP  (exp database):  179.5 deg C
    Subcooled liquid VP: 1.3E-011 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):  1.12
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -15.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2916
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1134  (months      )
   Biowin4 (Primary Survey Model) :   3.3665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0229
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 19.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  3.24E+006 
   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 =  86.2378 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 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    :  693
      Log Koc:  2.841 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.713 (BCF = 51.67)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.668E+013  hours   (2.778E+012 days)
    Half-Life from Model Lake : 7.274E+014  hours   (3.031E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       2.58e-006       2.98         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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