ChemSpider 2D Image | 1-propyl-6-{2-[4-(trifluoromethyl)phenyl]diazenyl}-1,2,3,4-tetrahydroquinoline | C19H20F3N3

1-propyl-6-{2-[4-(trifluoromethyl)phenyl]diazenyl}-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC19H20F3N3
  • Average mass347.377 Da
  • Monoisotopic mass347.160919 Da
  • ChemSpider ID2096630

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Propyl-6-{(E)-[4-(trifluormethyl)phenyl]diazenyl}-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
1-Propyl-6-{(E)-[4-(trifluorométhyl)phényl]diazényl}-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
1-Propyl-6-{(E)-[4-(trifluoromethyl)phenyl]diazenyl}-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
1-propyl-6-{2-[4-(trifluoromethyl)phenyl]diazenyl}-1,2,3,4-tetrahydroquinoline
Quinoline, 1,2,3,4-tetrahydro-1-propyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]diazenyl]- [ACD/Index Name]

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

ZINC04344363 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 242.0±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42970.19
ACD/KOC (pH 5.5): 72041.79
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 43114.66
ACD/KOC (pH 7.4): 72284.00
Polar Surface Area: 28 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 36.8±7.0 dyne/cm
Molar Volume: 286.3±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.07656
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.388E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -4.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3853
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7314  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1900
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2287
 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):  0.00203 Pa (1.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00148 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0508 
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.4130 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.347E+005
      Log Koc:  5.371 

 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 = 1.000 (BCF = 10)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      918.9  hours   (38.29 days)
    Half-Life from Model Lake : 1.018E+004  hours   (424.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.00703         1.48         1000       
   Water     1.09            4.32e+003    1000       
   Soil      42.5            8.64e+003    1000       
   Sediment  56.4            3.89e+004    0          
     Persistence Time: 9.83e+003 hr

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