ChemSpider 2D Image | (E)-5-[[[3-Pyridinyl[3-(trifluoromethyl)phenyl]methylene]amino]oxy]pentanoic acid | C18H17F3N2O3

(E)-5-[[[3-Pyridinyl[3-(trifluoromethyl)phenyl]methylene]amino]oxy]pentanoic acid

  • Molecular FormulaC18H17F3N2O3
  • Average mass366.334 Da
  • Monoisotopic mass366.119141 Da
  • ChemSpider ID4515025
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(E)-5-[[[3-Pyridinyl[3-(trifluoromethyl)phenyl]methylene]amino]oxy]pentanoic acid
5-[({(E)-pyridin-3-yl[3-(trifluoromethyl)phenyl]methylidene}amino)oxy]pentanoic acid
5-{[(E)-{3-Pyridinyl[3-(trifluormethyl)phenyl]methylen}amino]oxy}pentansäure [German] [ACD/IUPAC Name]
5-{[(E)-{3-Pyridinyl[3-(trifluoromethyl)phenyl]methylene}amino]oxy}pentanoic acid [ACD/IUPAC Name]
Acide 5-{[(E)-{3-pyridinyl[3-(trifluorométhyl)phényl]méthylène}amino]oxy}pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(((3-pyridinyl(3-(trifluoromethyl)phenyl)methylene)amino)oxy)-, (E)-
Pentanoic acid, 5-[[[(1E)-3-pyridinyl[3-(trifluoromethyl)phenyl]methylene]amino]oxy]- [ACD/Index Name]
Ridogrel [USAN:BAN:INN] [INN] [USAN]
Ridogrelum [Latin]
(E)-5-(pyridin-3-yl(3-(trifluoromethyl)phenyl)methyleneaminooxy)pentanoic acid

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

R-68070 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.3±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 89.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 43.76
ACD/KOC (pH 5.5): 296.51
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.71
Polar Surface Area: 72 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 289.8±7.0 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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  3.763
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58073 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 :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0292
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0271  (months      )
   Biowin4 (Primary Survey Model) :   3.4116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0855
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0044
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  42.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8797 E-12 cm3/molecule-sec
      Half-Life =     1.819 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.836E+005
      Log Koc:  5.453 

 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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.124E+008  hours   (2.551E+007 days)
    Half-Life from Model Lake :  6.68E+009  hours   (2.783E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       2.32e-005       43.7         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr


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