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Search term: WNVWLPPJRMIRBG-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinolinone | C16H12F3NO

6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC16H12F3NO
  • Average mass291.268 Da
  • Monoisotopic mass291.087097 Da
  • ChemSpider ID10173403

More details:

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

2(1H)-Quinolinone, 3,4-dihydro-6-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
6-[4-(Trifluormethyl)phenyl]-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-[4-(Trifluorométhyl)phényl]-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
6-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one
912953-25-4 [RN]
Eg5 Inhibitor VII
GSK-1

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

nchembio.2007.34-comp5 [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: 429.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.5±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1249.23
ACD/KOC (pH 5.5): 5730.26
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1249.25
ACD/KOC (pH 7.4): 5730.34
Polar Surface Area: 29 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 227.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 3.57E-006 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):  6.731
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2986
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9883  (months      )
   Biowin4 (Primary Survey Model) :   3.3585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1153
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5741
 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):  0.000476 Pa (3.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.00493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.8327 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.857500 E-17 cm3/molecule-sec
      Half-Life =     0.106 Days (at 7E11 mol/cm3)
      Half-Life =      2.533 Hrs
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.647E+004
      Log Koc:  4.752 

 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 = 2.286 (BCF = 193.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+005  hours   (4511 days)
    Half-Life from Model Lake : 1.181E+006  hours   (4.921E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0173          0.881        1000       
   Water     12.1            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  2.7             1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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