ChemSpider 2D Image | CI-966 FREE BASE | C23H21F6NO3

CI-966 FREE BASE

  • Molecular FormulaC23H21F6NO3
  • Average mass473.408 Da
  • Monoisotopic mass473.142578 Da
  • ChemSpider ID171978

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

1-(2-{Bis[4-(trifluormethyl)phenyl]methoxy}ethyl)-1,2,5,6-tetrahydro-3-pyridincarbonsäure [German] [ACD/IUPAC Name]
1-(2-{Bis[4-(trifluoromethyl)phenyl]methoxy}ethyl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid [ACD/IUPAC Name]
1-(2-{bis[4-(trifluoromethyl)phenyl]methoxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid
110283-79-9 [RN]
3-Pyridinecarboxylic acid, 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydro- [ACD/Index Name]
Acide 1-(2-{bis[4-(trifluorométhyl)phényl]méthoxy}éthyl)-1,2,5,6-tétrahydro-3-pyridinecarboxylique [French] [ACD/IUPAC Name]
CI-966 FREE BASE
1-(2-(Bis(4-(trifluoromethyl)phenyl)methox)ethyl)-1,2,5,6-tetrahydro-3-pyrdinecarboxylic acid
1-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4HVE799MEJ [DBID]
CI 966 [DBID]
CI-966 [DBID]
NCGC00025099-01 [DBID]
Tocris-1296 [DBID]
UNII:4HVE799MEJ [DBID]
UNII-4HVE799MEJ [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.7±30.1 °C
Index of Refraction: 1.517
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 35.41
ACD/KOC (pH 5.5): 96.39
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 22.25
ACD/KOC (pH 7.4): 60.56
Polar Surface Area: 50 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 353.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-013  (Modified Grain method)
    Subcooled liquid VP: 9.58E-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):  1.528
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.128E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9986
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7037  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2740
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4212
 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):  1.28E-007 Pa (9.58E-010 mm Hg)
  Log Koa (Koawin est  ): 14.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  31.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5572 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.812E+005
      Log Koc:  5.449 

 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: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+009  hours   (4.46E+007 days)
    Half-Life from Model Lake : 1.168E+010  hours   (4.866E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00359         1.5          1000       
   Water     4.87            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.19            3.89e+004    0          
     Persistence Time: 6.7e+003 hr




                    

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