ChemSpider 2D Image | Adamantan-1-yl[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]methanone | C23H25F3N2OS

Adamantan-1-yl[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]methanone

  • Molecular FormulaC23H25F3N2OS
  • Average mass434.518 Da
  • Monoisotopic mass434.163971 Da
  • ChemSpider ID3965333

More details:






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

Adamantan-1-yl[3-amino-4-(trifluormethyl)-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-yl]methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl[3-amino-4-(trifluorométhyl)-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléin-2-yl]méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]methanone [ACD/IUPAC Name]
Methanone, [3-amino-5,6,7,8-tetrahydro-4-(trifluoromethyl)thieno[2,3-b]quinolin-2-yl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 558.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.6±28.7 °C
Index of Refraction: 1.641
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47964.15
ACD/KOC (pH 5.5): 77960.79
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 48081.84
ACD/KOC (pH 7.4): 78152.08
Polar Surface Area: 84 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 310.7±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.003398
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -10.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2812
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2067  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5253  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2532
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  1.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.0116 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.964E+006
      Log Koc:  6.953 

 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 = 3.635 (BCF = 4315)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.624E+008  hours   (2.343E+007 days)
    Half-Life from Model Lake : 6.135E+009  hours   (2.556E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.000227        2.02         1000       
   Water     0.728           4.32e+003    1000       
   Soil      54.1            8.64e+003    1000       
   Sediment  45.2            3.89e+004    0          
     Persistence Time: 1.43e+004 hr




                    

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