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Search term: ZENWGCUDJZGQEF-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-Phenyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide | C21H17F3N2OS

N-Phenyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide

  • Molecular FormulaC21H17F3N2OS
  • Average mass402.433 Da
  • Monoisotopic mass402.101379 Da
  • ChemSpider ID2021023

More details:

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

N5-phenyl-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide
N-Phenyl-4-[4-(trifluormethyl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-carboxamid [German] [ACD/IUPAC Name]
N-Phenyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide [ACD/IUPAC Name]
N-Phényl-4-[4-(trifluorométhyl)phényl]-6,7-dihydrothiéno[3,2-c]pyridine-5(4H)-carboxamide [French] [ACD/IUPAC Name]
Thieno[3,2-c]pyridine-5(4H)-carboxamide, 6,7-dihydro-N-phenyl-4-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]

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

Maybridge4_004050 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 295.9±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4165.48
ACD/KOC (pH 5.5): 13569.03
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4165.47
ACD/KOC (pH 7.4): 13569.02
Polar Surface Area: 61 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 293.1±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.02483
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.476E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2183
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7440  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3883
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 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):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 15.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9464 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.571E+005
      Log Koc:  5.818 

 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 = 3.877 (BCF = 7529)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.1E+007  hours   (3.375E+006 days)
    Half-Life from Model Lake : 8.837E+008  hours   (3.682E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.00103         3.02         1000       
   Water     1.3             4.32e+003    1000       
   Soil      60.8            8.64e+003    1000       
   Sediment  37.9            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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