ChemSpider 2D Image | florifenine | C23H22F3N3O2

florifenine

  • Molecular FormulaC23H22F3N3O2
  • Average mass429.435 Da
  • Monoisotopic mass429.166412 Da
  • ChemSpider ID187423

More details:

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

2-(1-Pyrrolidinyl)ethyl 2-((7-(Trifluoromethyl)-4-quinolinyl)amino)benzoate
2-(1-Pyrrolidinyl)ethyl 2-{[7-(trifluoromethyl)-4-quinolinyl]amino}benzoate [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)ethyl-2-{[7-(trifluormethyl)-4-chinolinyl]amino}benzoat [German] [ACD/IUPAC Name]
2-{[7-(Trifluorométhyl)-4-quinoléinyl]amino}benzoate de 2-(1-pyrrolidinyl)éthyle [French] [ACD/IUPAC Name]
83863-79-0 [RN]
Benzoic acid, 2-[[7-(trifluoromethyl)-4-quinolinyl]amino]-, 2-(1-pyrrolidinyl)ethyl ester [ACD/Index Name]
florifenine [INN]
S7UT8VQG94
[83863-79-0] [RN]
1346599-27-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5363 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.9±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 12.32
ACD/KOC (pH 5.5): 28.08
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 248.92
ACD/KOC (pH 7.4): 567.25
Polar Surface Area: 54 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 326.5±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.66E-008 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):  0.1122
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -12.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2422
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4877  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1604
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6317
 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):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 18.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  2.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8326 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.245E+006
      Log Koc:  6.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.043 (BCF = 1.104e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.16E+011  hours   (1.317E+010 days)
    Half-Life from Model Lake : 3.447E+012  hours   (1.436E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       1.85e-007       2.62         1000       
   Water     1.03            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  40.4            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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