ChemSpider 2D Image | 1-isoquinolyl-(3-(trifluoromethyl)phenyl)methanone | C17H10F3NO

1-isoquinolyl-(3-(trifluoromethyl)phenyl)methanone

  • Molecular FormulaC17H10F3NO
  • Average mass301.263 Da
  • Monoisotopic mass301.071442 Da
  • ChemSpider ID2103751

More details:

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

1-Isochinolinyl[3-(trifluormethyl)phenyl]methanon [German] [ACD/IUPAC Name]
1-Isoquinoléinyl[3-(trifluorométhyl)phényl]méthanone [French] [ACD/IUPAC Name]
1-Isoquinolinyl[3-(trifluoromethyl)phenyl]methanone [ACD/IUPAC Name]
1-isoquinolyl-(3-(trifluoromethyl)phenyl)methanone
isoquinolin-1-yl[3-(trifluoromethyl)phenyl]methanone
Methanone, 1-isoquinolinyl[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-isoquinolyl[3-(trifluoromethyl)phenyl]methanone

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

ZINC00174087 [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: 427.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.5±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 657.63
ACD/KOC (pH 5.5): 3620.00
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 657.64
ACD/KOC (pH 7.4): 3620.08
Polar Surface Area: 30 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 228.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-005 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):  2.779
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -7.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0905
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9980  (months      )
   Biowin4 (Primary Survey Model) :   3.1165  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0679
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5101
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.802 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1058 E-12 cm3/molecule-sec
      Half-Life =     1.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.716E+004
      Log Koc:  4.940 

 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 = 1.740 (BCF = 54.95)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.705E+005  hours   (1.96E+004 days)
    Half-Life from Model Lake : 5.133E+006  hours   (2.139E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0101          31.7         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.61            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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